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

• ChemBase编号: 438649
• 分子式: C22H22N4O3
• 平均质量: 390.43508
• 单一同位素质量: 390.16919058
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=O)NCc1cc(C)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C22H22N4O3/c1-13-8-16(10-23-18(27)12-26-19(28)11-24-22(26)29)21-17(9-13)14(2)20(25-21)15-6-4-3-5-7-15/h3-9,25H,10-12H2,1-2H3,(H,23,27)(H,24,29)
• InChIKey: GRESPVCSOCURDP-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]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(3,5-dimethyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.063692
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.0854766
• LogD (pH = 7.4): 2.0854673
• Log P: 2.0854766
• 摩尔折射率: 109.5415 cm^3
• 极化性: 43.94097 Å^3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.23
• LOG S: -3.95
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5