CAS 923289-21-8 2-(4-Isopropylthiazol-2-YL)-7-methoxy-8-methylquinolin-4-OL (HCID 178487692)

기본 정보

CAS: 923289-21-8
표준 SMILES: COc1ccc2c(O)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: LPPRPUJPNUYIKH-UHFFFAOYSA-N
분자식: C17H18N2O2S
평균 분자량: 314.4 g/mol
단동위원소 질량: 314.10889899

이름 및 식별자

우선 이름: 2-(4-Isopropylthiazol-2-YL)-7-methoxy-8-methylquinolin-4-OL
IUPAC: 7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-one
영어명: 4-Quinolinol, 7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-
분자식: C17H18N2O2S
분자량: 314.4

이름 및 동의어

923289-21-82-(4-ISOPROPYLTHIAZOL-2-YL)-7-METHOXY-8-METHYLQUINOLIN-4-OL4-Quinolinol, 7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-1H-quinolin-4-oneMFCD110422874-Hydroxy-2-(4-isopropyl-2-thiazolyl)-7-methoxy-8-methylquinoline4-Quinolinol,7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-2-(4-Isopropyl-thiazol-2-yl)-7-methoxy-8-methyl-quinolin-4-olSCHEMBL3136932-(4-Isopropylthiazol-2-yl)SCHEMBL2381992DTXSID10693886

이름 더 보기

Simeprevir Quinoline Impurity-7-methoxy-8-methylquinolin-4-ol7-Methoxy-8-Methyl-2-[4-(1-Methylethyl)-2-thiazolyl]-2-(2-isopropylthiazol-4-yl)-7-methoxy-8-methylquinolin-4-ol2-(4-Isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methylchinolin-4-ol2-(4-Isopropyl-1,3-thiazol-2-yl)-7-methoxy-8-methyl-4-quinolinol

LPPRPUJPNUYIKH-UHFFFAOYSA-NCS-B00142-(4-isopropylthiazol-2-yl)-7-methoxy-8-methyl-1H-quinolin-4-one4-hydroxy-2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinoline7-Methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinolFD71188-methyl-2-[4-(1-methylethyl)-1,3-thiazol-2-yl]-7-(methyloxy)-4-quinolinolAKOS015904550

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 79.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 5
회전 가능 결합 수: 3
무거운 원자 수: 22
형식 전하: 0
복잡도: 466

물리화학적 성질

녹는점: 169 · 169-173 °C
끓는 점: 518 · 518.0±60.0 °C(Predicted)
밀도: 1.24 · 1.240
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 7.96 · 7.96±0.61(Predicted)
InChI: InChI=1S/C17H18N2O2S/c1-9(2)13-8-22-17(19-13)12-7-14(20)11-5-6-15(21-4)10(3)16(11)18-12/h5-9H,1-4H3,(H,18,20)
InChIKey: LPPRPUJPNUYIKH-UHFFFAOYSA-N
SMILES: N1C2C(=CC=C(OC)C=2C)C(O)=CC=1C1=NC(C(C)C)=CS1