1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}azetidin-3-ol

• ChemBase编号: 777151
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: n1c(c(cc2c1c(ccc2OC)OC)CN1CC(C1)O)c1cc(ccc1)C
• Canonical SMILES: COc1ccc(c2c1cc(CN1CC(C1)O)c(n2)c1cccc(c1)C)OC
• InChI: InChI=1S/C22H24N2O3/c1-14-5-4-6-15(9-14)21-16(11-24-12-17(25)13-24)10-18-19(26-2)7-8-20(27-3)22(18)23-21/h4-10,17,25H,11-13H2,1-3H3
• InChIKey: MAIHOWUROKVBSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)quinolin-3-yl]methyl}azetidin-3-ol
• 别名: 1-{[5,8-dimethoxy-2-(3-methylphenyl)-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): 2.1696358
• LogD (pH = 7.4): 3.401418
• Log P: 3.501592
• 摩尔折射率: 105.2473 cm^3
• 极化性: 43.54094 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: 3.22
• LOG S: -3.6
• 极化表面积: 54.82 Å^2
• 可自由旋转的化学键: 5