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

• ChemBase编号: 582739
• 分子式: C26H31N3O2
• 平均质量: 417.54324
• 单一同位素质量: 417.24162725
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)CC)Cc1ccc(cc1)OC
• Canonical SMILES: CCC(=O)N(Cc1cc2cc3CCCc3cc2nc1N(C)C)Cc1ccc(cc1)OC
• InChI: InChI=1S/C26H31N3O2/c1-5-25(30)29(16-18-9-11-23(31-4)12-10-18)17-22-14-21-13-19-7-6-8-20(19)15-24(21)27-26(22)28(2)3/h9-15H,5-8,16-17H2,1-4H3
• InChIKey: XOPAVZLDPRHALV-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]propanamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]propanamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(4-methoxybenzyl)propanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.6761107
• LogD (pH = 7.4): 5.2599874
• Log P: 5.276716
• 摩尔折射率: 126.1192 cm^3
• 极化性: 48.951435 Å^3
• 极化表面积: 45.67 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: 4.99
• LOG S: -5.94
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4