1-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}azetidin-3-ol

• ChemBase编号: 848386
• 分子式: C22H24N2O4
• 平均质量: 380.43696
• 单一同位素质量: 380.17360726
• SMILES: n1c(c(cc2c1cc(c(c2)OC)OC)CN1CC(C1)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2cc(OC)c(cc2cc1CN1CC(C1)O)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-18-6-4-5-14(8-18)22-16(11-24-12-17(25)13-24)7-15-9-20(27-2)21(28-3)10-19(15)23-22/h4-10,17,25H,11-13H2,1-3H3
• InChIKey: OMBPSQIYGGVXED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}azetidin-3-ol
• IUPAC传统名: 1-{[6,7-dimethoxy-2-(3-methoxyphenyl)quinolin-3-yl]methyl}azetidin-3-ol
• 别名: 1-{[6,7-dimethoxy-2-(3-methoxyphenyl)-3-quinolinyl]methyl}-3-azetidinol

理论计算性质

JChem

• Acid pKa: 14.79251
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4305166
• LogD (pH = 7.4): 2.7146745
• Log P: 2.8304992
• 摩尔折射率: 106.6693 cm^3
• 极化性: 44.251877 Å^3
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.58
• LOG S: -3.17
• 极化表面积: 64.05 Å^2
• 可自由旋转的化学键: 6