2-(3,4-dimethoxyphenyl)-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-7-methylquinoline

• ChemBase编号: 438115
• 分子式: C25H30N2O3
• 平均质量: 406.5173
• 单一同位素质量: 406.22564283
• SMILES: n1c(c(cc2c1cc(cc2)C)CN1CC(CC1)COC)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCC1CCN(C1)Cc1cc2ccc(cc2nc1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C25H30N2O3/c1-17-5-6-19-12-21(15-27-10-9-18(14-27)16-28-2)25(26-22(19)11-17)20-7-8-23(29-3)24(13-20)30-4/h5-8,11-13,18H,9-10,14-16H2,1-4H3
• InChIKey: GLAGFCKNJZSIDY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-7-methylquinoline
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-3-{[3-(methoxymethyl)pyrrolidin-1-yl]methyl}-7-methylquinoline
• 别名: 2-(3,4-dimethoxyphenyl)-3-{[3-(methoxymethyl)-1-pyrrolidinyl]methyl}-7-methylquinoline

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8976543
• LogD (pH = 7.4): 2.0350003
• Log P: 4.3222265
• 摩尔折射率: 119.8475 cm^3
• 极化性: 49.149082 Å^3
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.92
• 极化表面积: 43.82 Å^2
• 可自由旋转的化学键: 7