N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-methoxyphenyl)propanamide

• ChemBase编号: 412250
• 分子式: C32H32N2O6
• 平均质量: 540.60628
• 单一同位素质量: 540.22603675
• SMILES: c1(nc2c(cc1CN(C1CC1)C(=O)CCc1c(OC)cccc1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2cc3OCOc3cc2cc1CN(C(=O)CCc1ccccc1OC)C1CC1)OC
• InChI: InChI=1S/C32H32N2O6/c1-36-24-11-12-28(38-3)25(16-24)32-22(14-21-15-29-30(40-19-39-29)17-26(21)33-32)18-34(23-9-10-23)31(35)13-8-20-6-4-5-7-27(20)37-2/h4-7,11-12,14-17,23H,8-10,13,18-19H2,1-3H3
• InChIKey: PTDIJTVZBGLRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-methoxyphenyl)propanamide
• IUPAC传统名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-methoxyphenyl)propanamide
• 别名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-(2-methoxyphenyl)propanamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 5.2253127
• LogD (pH = 7.4): 5.226939
• Log P: 5.22696
• 摩尔折射率: 149.248 cm^3
• 极化性: 60.876926 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.66
• LOG S: -4.65
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 7