1-{[2-(3,4-dimethoxyphenyl)-8-methylquinolin-3-yl]methyl}azetidin-3-ol

• ChemBase编号: 520878
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(c(cc2c1c(ccc2)C)CN1CC(C1)O)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1nc2c(C)cccc2cc1CN1CC(C1)O
• InChI: InChI=1S/C22H24N2O3/c1-14-5-4-6-15-9-17(11-24-12-18(25)13-24)22(23-21(14)15)16-7-8-19(26-2)20(10-16)27-3/h4-10,18,25H,11-13H2,1-3H3
• InChIKey: HABJOYWUSQFNFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.79251
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0028903
• LogD (pH = 7.4): 3.359238
• Log P: 3.501592
• 摩尔折射率: 105.2473 cm^3
• 极化性: 43.53423 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: 2.51
• LOG S: -2.99
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5