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

• ChemBase编号: 354099
• 分子式: C30H34N4OS
• 平均质量: 498.68216
• 单一同位素质量: 498.24533273
• SMILES: n1c(c(CN(C(=O)Cc2nc(sc2)C)CCN(C)C)cc2c1cc1c(c2)CCC1)c1cc(ccc1)C
• Canonical SMILES: CN(CCN(C(=O)Cc1csc(n1)C)Cc1cc2cc3CCCc3cc2nc1c1cccc(c1)C)C
• InChI: InChI=1S/C30H34N4OS/c1-20-7-5-10-24(13-20)30-26(15-25-14-22-8-6-9-23(22)16-28(25)32-30)18-34(12-11-33(3)4)29(35)17-27-19-36-21(2)31-27/h5,7,10,13-16,19H,6,8-9,11-12,17-18H2,1-4H3
• InChIKey: LJDIHXMAQNFOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}acetamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-2-(2-methyl-1,3-thiazol-4-yl)-N-{[2-(3-methylphenyl)-6H,7H,8H-cyclopenta[g]quinolin-3-yl]methyl}acetamide
• 别名: N-[2-(dimethylamino)ethyl]-N-{[2-(3-methylphenyl)-7,8-dihydro-6H-cyclopenta[g]quinolin-3-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.00583
• LogD (pH = 7.4): 4.7750287
• Log P: 5.8740664
• 摩尔折射率: 147.4979 cm^3
• 极化性: 59.108562 Å^3
• 极化表面积: 49.33 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: 5.29
• LOG S: -5.58
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 7