8-chloro-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-methylquinoline-4-carboxamide

• ChemBase编号: 369493
• 分子式: C20H19ClN2O3
• 平均质量: 370.82946
• 单一同位素质量: 370.10842016
• SMILES: C(=O)(c1c2c(nc(c1)C)c(Cl)ccc2)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)NC(=O)c1cc(C)nc2c1cccc2Cl
• InChI: InChI=1S/C20H19ClN2O3/c1-11-10-16(15-4-3-5-17(21)18(15)22-11)20(26)23-12(2)19(25)13-6-8-14(24)9-7-13/h3-10,12,19,24-25H,1-2H3,(H,23,26)/t12-,19-/m1/s1
• InChIKey: IXDWUOOGTUDDMG-CWTRNNRKSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-methylquinoline-4-carboxamide
• IUPAC传统名: 8-chloro-N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-methylquinoline-4-carboxamide
• 别名: 8-chloro-N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-2-methylquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.471363
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.147614
• LogD (pH = 7.4): 3.1441302
• Log P: 3.1477795
• 摩尔折射率: 100.3255 cm^3
• 极化性: 39.765423 Å^3
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.44
• LOG S: -3.41
• 极化表面积: 82.45 Å^2
• 可自由旋转的化学键: 4