N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

• ChemBase编号: 618684
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CCC1C(=O)NC(=O)N1)C)c1ccccc1
• Canonical SMILES: O=C(NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C23H24N4O3/c1-13-10-16(12-24-19(28)9-8-18-22(29)27-23(30)25-18)21-17(11-13)14(2)20(26-21)15-6-4-3-5-7-15/h3-7,10-11,18,26H,8-9,12H2,1-2H3,(H,24,28)(H2,25,27,29,30)
• InChIKey: RGUIJJPCZMBMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-3-(2,5-dioxoimidazolidin-4-yl)propanamide

理论计算性质

JChem

• Acid pKa: 9.637814
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.5993996
• LogD (pH = 7.4): 2.596955
• Log P: 2.5994308
• 摩尔折射率: 113.8445 cm^3
• 极化性: 45.78533 Å^3
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 2.14
• LOG S: -3.98
• 极化表面积: 103.09 Å^2
• 可自由旋转的化学键: 6