N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

• ChemBase编号: 336023
• 分子式: C29H32N4O2S
• 平均质量: 500.65498
• 单一同位素质量: 500.22459728
• SMILES: c1(c(nc2c(c1)cc1c(c2)CCC1)N(C)C)CN(C(=O)Cc1nc(sc1)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)Cc1csc(n1)C)Cc1cc2cc3CCCc3cc2nc1N(C)C
• InChI: InChI=1S/C29H32N4O2S/c1-19-30-25(18-36-19)15-28(34)33(16-20-8-10-26(35-4)11-9-20)17-24-13-23-12-21-6-5-7-22(21)14-27(23)31-29(24)32(2)3/h8-14,18H,5-7,15-17H2,1-4H3
• InChIKey: LPKSLDGSJLJKRC-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]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC传统名: N-{[2-(dimethylamino)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}-N-[(4-methoxyphenyl)methyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• 别名: N-{[2-(dimethylamino)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-N-(4-methoxybenzyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.976266
• LogD (pH = 7.4): 5.5614824
• Log P: 5.578228
• 摩尔折射率: 145.4913 cm^3
• 极化性: 56.205647 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.87
• LOG S: -6.54
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 6