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

• ChemBase编号: 453269
• 分子式: C30H28N2O6
• 平均质量: 512.55312
• 单一同位素质量: 512.19473663
• SMILES: c1(nc2c(cc1CN(C(=O)c1cc(OC)ccc1)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1cccc(c1)C(=O)N(C1CC1)Cc1cc2cc3OCOc3cc2nc1c1cc(OC)ccc1OC
• InChI: InChI=1S/C30H28N2O6/c1-34-22-6-4-5-18(12-22)30(33)32(21-7-8-21)16-20-11-19-13-27-28(38-17-37-27)15-25(19)31-29(20)24-14-23(35-2)9-10-26(24)36-3/h4-6,9-15,21H,7-8,16-17H2,1-3H3
• InChIKey: MCGKMDXPYYDSSZ-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-methoxybenzamide
• IUPAC传统名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methoxybenzamide
• 别名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-3-methoxybenzamide

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 4.800579
• LogD (pH = 7.4): 4.802205
• Log P: 4.802226
• 摩尔折射率: 140.5956 cm^3
• 极化性: 56.968872 Å^3
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.02
• 极化表面积: 79.35 Å^2
• 可自由旋转的化学键: 5