N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 844796
• 分子式: C31H32FN5O2
• 平均质量: 525.6164832
• 单一同位素质量: 525.25400351
• SMILES: c1(c(nc2c(c1)ccc(c2)C)N(C)C)CN(C(=O)c1cc(N2C(=O)NCC2)ccc1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN(C(=O)c1cccc(c1)N1CCNC1=O)Cc1cc2ccc(cc2nc1N(C)C)C
• InChI: InChI=1S/C31H32FN5O2/c1-21-7-10-23-18-25(29(35(2)3)34-28(23)17-21)20-36(15-13-22-8-11-26(32)12-9-22)30(38)24-5-4-6-27(19-24)37-16-14-33-31(37)39/h4-12,17-19H,13-16,20H2,1-3H3,(H,33,39)
• InChIKey: CJPZJPOCHIDUAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-{[2-(dimethylamino)-7-methylquinolin-3-yl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-{[2-(dimethylamino)-7-methyl-3-quinolinyl]methyl}-N-[2-(4-fluorophenyl)ethyl]-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 15.585186
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.7766385
• LogD (pH = 7.4): 5.330387
• Log P: 5.345507
• 摩尔折射率: 152.4143 cm^3
• 极化性: 57.835808 Å^3
• 极化表面积: 68.78 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: 3
• 质子供体: 1
• Log P: 5.62
• LOG S: -7.6
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7