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

• ChemBase编号: 440138
• 分子式: C28H29N3O2S
• 平均质量: 471.61376
• 单一同位素质量: 471.19804818
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)c1sccc1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)c1cccs1)Cc1cc2cc3CCCc3cc2nc1N(C)C
• InChI: InChI=1S/C28H29N3O2S/c1-30(2)27-23(15-22-14-20-6-4-7-21(20)16-25(22)29-27)18-31(28(32)26-8-5-13-34-26)17-19-9-11-24(33-3)12-10-19/h5,8-16H,4,6-7,17-18H2,1-3H3
• InChIKey: VFEZFRSUXYXAEB-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]thiophene-2-carboxamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]thiophene-2-carboxamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(4-methoxybenzyl)-2-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.7426887
• LogD (pH = 7.4): 6.3265104
• Log P: 6.343236
• 摩尔折射率: 139.0527 cm^3
• 极化性: 53.28775 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: 5.65
• LOG S: -6.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5