기본 정보
- CAS
478078-99-8- 표준 SMILES
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)C1CCN(Cc2cccc(F)c2)CC1- InChIKey
AQHMOTSKIHOTHM-UHFFFAOYSA-N- 분자식
- C24H23ClF2N4O3
- 평균 분자량
- 488.9 g/mol
이름 및 식별자
- 우선 이름
- 3-(2-chloro-6-fluorophenyl)-N'-{[1-(3-fluorobenzyl)-4-piperidinyl]carbonyl}-5-methyl-4-isoxazolecarbohydrazide
- IUPAC
- 3-(2-chloro-6-fluorophenyl)-N'-[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-5-methyl-1,2-oxazole-4-carbohydrazide
- 영어명
- 3-(2-Chloro-6-fluorophenyl)-N'-([1-(3-fluorobenzyl)-4-piperidinyl]carbonyl)-5-methyl-4-isoxazolecarbohydrazide
- 분자식
- C24H23ClF2N4O3
- 분자량
- 488.91
이름 및 동의어
478078-99-83-(2-chloro-6-fluorophenyl)-N'-{[1-(3-fluorobenzyl)-4-piperidinyl]carbonyl}-5-methyl-4-isoxazolecarbohydrazide3-(2-chloro-6-fluorophenyl)-N'-[1-[(3-fluorophenyl)methyl]piperidine-4-carbonyl]-5-methyl-1,2-oxazole-4-carbohydrazideN'-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]-1-[(3-fluorophenyl)methyl]piperidine-4-carbohydrazideMLS000721556CHEMBL1457276HMS2697O23AKOS005101496SMR0003358687R-03693-(2-Chloro-6-fluorophenyl)-N'-([1-(3-fluorobenzyl)-4-piperidinyl]carbonyl)-5-methyl-4-isoxazolecarbohydrazide4-Piperidinecarboxylic acid, 1-[(3-fluorophenyl)methyl]-, 2-[[3-(2-chloro-6-fluorophenyl)-5-methyl-4-isoxazolyl]carbonyl]hydrazide
데이터베이스 식별자
- CAS
478078-99-8- ChEMBL
CHEMBL1457276
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 87.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 34
- 형식 전하
- 0
- 복잡도
- 712
물리화학적 성질
- 끓는 점
- 677.8 · 677.8±55.0 °C(Predicted)
- 밀도
- 1.35 · 1.350±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 8.86 · 8.86±0.23(Predicted)
화학 및 산업
공급사2 곳
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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