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

• ChemBase编号: 856065
• 分子式: C25H29N3O2
• 平均质量: 403.51666
• 单一同位素质量: 403.22597718
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)Cc1cc2cc3CCCc3cc2nc1N(C)C
• InChI: InChI=1S/C25H29N3O2/c1-17(29)28(15-18-8-10-23(30-4)11-9-18)16-22-13-21-12-19-6-5-7-20(19)14-24(21)26-25(22)27(2)3/h8-14H,5-7,15-16H2,1-4H3
• InChIKey: QSPZUOSXQJJETR-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-[(4-methoxyphenyl)methyl]acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]acetamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(4-methoxybenzyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.975574
• LogD (pH = 7.4): 4.5594516
• Log P: 4.5761805
• 摩尔折射率: 121.4923 cm^3
• 极化性: 47.1058 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.46
• LOG S: -5.43
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4