N-{[6-(dimethylamino)-2H-[1,3]dioxolo[4,5-g]quinolin-7-yl]methyl}-N-[2-(dimethylamino)ethyl]-3-(4-methylphenyl)propanamide

• ChemBase编号: 770625
• 分子式: C27H34N4O3
• 平均质量: 462.58386
• 单一同位素质量: 462.26309097
• SMILES: c1(c(nc2c(c1)cc1c(c2)OCO1)N(C)C)CN(C(=O)CCc1ccc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)CCc1ccc(cc1)C)Cc1cc2cc3OCOc3cc2nc1N(C)C)C
• InChI: InChI=1S/C27H34N4O3/c1-19-6-8-20(9-7-19)10-11-26(32)31(13-12-29(2)3)17-22-14-21-15-24-25(34-18-33-24)16-23(21)28-27(22)30(4)5/h6-9,14-16H,10-13,17-18H2,1-5H3
• InChIKey: YLKWVWSPASCZEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0171282
• LogD (pH = 7.4): 3.3221252
• Log P: 4.4359007
• 摩尔折射率: 135.6854 cm^3
• 极化性: 53.05512 Å^3
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.41
• LOG S: -3.78
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 7