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

• ChemBase编号: 345699
• 分子式: C26H28N2O5
• 平均质量: 448.51092
• 单一同位素质量: 448.19982201
• SMILES: c1(nc2c(cc1CN(C(=O)C(C)C)C1CC1)cc1c(c2)OCO1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nc2cc3OCOc3cc2cc1CN(C(=O)C(C)C)C1CC1)OC
• InChI: InChI=1S/C26H28N2O5/c1-15(2)26(29)28(18-5-6-18)13-17-9-16-10-23-24(33-14-32-23)12-21(16)27-25(17)20-11-19(30-3)7-8-22(20)31-4/h7-12,15,18H,5-6,13-14H2,1-4H3
• InChIKey: GHZJFAJABTWFRQ-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}-2-methylpropanamide
• IUPAC传统名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-methylpropanamide
• 别名: N-cyclopropyl-N-{[6-(2,5-dimethoxyphenyl)[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-2-methylpropanamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.3475976
• LogD (pH = 7.4): 4.349224
• Log P: 4.349245
• 摩尔折射率: 122.6633 cm^3
• 极化性: 50.603672 Å^3
• 极化表面积: 70.12 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: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -3.68
• 极化表面积: 70.12 Å^2
• 可自由旋转的化学键: 4