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

基本情報

CAS: 923289-21-8
標準SMILES: COc1ccc2c(O)cc(-c3nc(C(C)C)cs3)nc2c1C
InChIKey: LPPRPUJPNUYIKH-UHFFFAOYSA-N
分子式: C17H18N2O2S
平均分子量: 314.4 g/mol
単同位体質量: 314.10889899

名称と識別子

優先名称: 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
英語名: 4-Quinolinol, 7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-
分子式: C17H18N2O2S
分子量: 314.4

名称と別名

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

名称をさらに表示

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

物性

構造計算による物性

XLogP: 3.8
極性表面積: 79.5 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 22
形式電荷: 0
複雑度: 466

物理化学的性質

融点: 169 · 169-173 °C
沸点: 518 · 518.0±60.0 °C(Predicted)
比重(密度): 1.24 · 1.240
貯蔵温度: 2 · 2-8°C
酸解離定数(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