릭시밥탄

Lixivaptan

HCID 172997

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 168079-32-1
표준 SMILES: Cc1ccc(F)cc1C(=O)Nc1ccc(C(=O)N2Cc3cccn3Cc3ccccc32)c(Cl)c1
InChIKey: PPHTXRNHTVLQED-UHFFFAOYSA-N
분자식: C27H21ClFN3O2
평균 분자량: 473.9 g/mol
단동위원소 질량: 473.13063281

이름 및 식별자

우선 이름: Lixivaptan
IUPAC: N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamide
현지명: 릭시밥탄
영어명: LIXIVAPTAN
분자식: C27H21ClFN3O2
분자량: 473.93

이름 및 동의어

Lixivaptan168079-32-1VPA-985WAY-VPA-985LixarVPA985CRTX-080N-[3-chloro-4-(6,11-dihydropyrrolo[2,1-c][1,4]benzodiazepine-5-carbonyl)phenyl]-5-fluoro-2-methylbenzamideCRTX080WAY VPA-985CRTX 0808F5X4B082E

이름 더 보기

릭시밥탄CS-780N-(3-Chloro-4-(10,11-dihydro-5H-benzo[e]pyrrolo[1,2-a][1,4]diazepine-10-carbonyl)phenyl)-5-fluoro-2-methylbenzamideVPA 985Lixivaptan (VPA-985)LIXIVAPTAN, 10 mM in DMSOLIXIVAPTAN (VPA 985)N-[3-Chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methylbenzamideN-[3-Chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepine-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methylbenzamideBenzaMide,N-[3-chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-Methyl-

DTXSID00168472Benzamide, N-[3-chloro-4-(5H-pyrrolo[2,1-c][1,4]benzodiazepin-10(11H)-ylcarbonyl)phenyl]-5-fluoro-2-methyl-Benzamide, N-(3-chloro-4-(5H-pyrrolo(2,1-c)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methyl-5-fluoro-2-methyl-N-(4-(5H-pyrrolo(2,1-c)-(1,4)benzodiazepin-10-(11H)-ylcarbonyl)-3-chlorophenyl)benzamideN-4-(3-chloro-4-(5H-pyrrolo(2,1-C)(1,4)benzodiazepin-10(11H)-ylcarbonyl)phenyl)-5-fluoro-2-methylbenzamidelixivaptanumN-(3-chloro-4-(6,11-dihydropyrrolo(2,1-c)(1,4)benzodiazepine-5-carbonyl)phenyl)-5-fluoro-2-methylbenzamideRefChem:800001

데이터베이스 식별자

CAS: 168079-32-1
PubChem CID: 172997
DTXSID: DTXSID00168472
ChEMBL: CHEMBL49429
UNII: 8F5X4B082E
EC Number: 605-500-8
Nikkaji: J997.982D

물성

구조 계산 물성

XLogP: 4.8
극성 표면적: 54.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 3
무거운 원자 수: 34
형식 전하: 0
복잡도: 753

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

물리화학적 성질

녹는점: 114 °C · >114°C (dec.)
끓는 점: 626.5 · 626.5±55.0 °C(Predicted)
밀도: 1.32 · 1.32
저장 조건: Sealed in dry,Room Temperature
용해도: 20 mg/mL, · DMSO: 용해성20mg/mL, 투명
산도 계수 (pKa): 11.86 · 11.86±0.70(Predicted)
물리적 상태: 가루
색상: 흰색에서 베이지색
InChI: InChI=1S/C27H21ClFN3O2/c1-17-8-9-19(29)13-23(17)26(33)30-20-10-11-22(24(28)14-20)27(34)32-16-21-6-4-12-31(21)15-18-5-2-3-7-25(18)32/h2-14H,15-16H2,1H3,(H,30,33)
InChIKey: PPHTXRNHTVLQED-UHFFFAOYSA-N
SMILES: C(NC1=CC=C(C(N2C3=CC=CC=C3CN3C=CC=C3C2)=O)C(Cl)=C1)(=O)C1=CC(F)=CC=C1C