N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-4-methylbenzamide

• ChemBase编号: 499105
• 分子式: C27H34N4O
• 平均质量: 430.58506
• 单一同位素质量: 430.27326173
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)c1ccc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1ccc(cc1)C)Cc1cc2cc3CCCc3cc2nc1N(C)C)C
• InChI: InChI=1S/C27H34N4O/c1-19-9-11-20(12-10-19)27(32)31(14-13-29(2)3)18-24-16-23-15-21-7-6-8-22(21)17-25(23)28-26(24)30(4)5/h9-12,15-17H,6-8,13-14,18H2,1-5H3
• InChIKey: ZZPVJQSROJMISD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-4-methylbenzamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-[2-(dimethylamino)ethyl]-4-methylbenzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9411346
• LogD (pH = 7.4): 4.2804756
• Log P: 5.395619
• 摩尔折射率: 134.1473 cm^3
• 极化性: 51.373695 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.82
• LOG S: -4.46
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5