1-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}azetidin-3-ol

• ChemBase编号: 528721
• 分子式: C21H21ClN2O3
• 平均质量: 384.85604
• 单一同位素质量: 384.12407022
• SMILES: n1c2c(cc(c1c1ccc(cc1)Cl)CN1CC(C1)O)c(ccc2OC)OC
• Canonical SMILES: COc1ccc(c2c1nc(c1ccc(cc1)Cl)c(c2)CN1CC(C1)O)OC
• InChI: InChI=1S/C21H21ClN2O3/c1-26-18-7-8-19(27-2)21-17(18)9-14(10-24-11-16(25)12-24)20(23-21)13-3-5-15(22)6-4-13/h3-9,16,25H,10-12H2,1-2H3
• InChIKey: HDYLBNKVHSJTII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[2-(4-chlorophenyl)-5,8-dimethoxyquinolin-3-yl]methyl}azetidin-3-ol
• 别名: 1-{[2-(4-chlorophenyl)-5,8-dimethoxy-3-quinolinyl]methyl}-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.792509
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.356586
• LogD (pH = 7.4): 3.511218
• Log P: 3.5922153
• 摩尔折射率: 105.0109 cm^3
• 极化性: 43.58917 Å^3
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -3.84
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5