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

• ChemBase编号: 826565
• 分子式: C21H19ClN4O3
• 平均质量: 410.85356
• 单一同位素质量: 410.11456817
• SMILES: c1([nH]c2c(c1C)cc(cc2CNC(=O)CN1C(=O)NC(=O)C1)Cl)c1ccccc1
• Canonical SMILES: O=C(CN1CC(=O)NC1=O)NCc1cc(Cl)cc2c1[nH]c(c2C)c1ccccc1
• InChI: InChI=1S/C21H19ClN4O3/c1-12-16-8-15(22)7-14(20(16)25-19(12)13-5-3-2-4-6-13)9-23-17(27)10-26-11-18(28)24-21(26)29/h2-8,25H,9-11H2,1H3,(H,23,27)(H,24,28,29)
• InChIKey: WTVYKDNRZACLEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.367757
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1760418
• LogD (pH = 7.4): 2.1715007
• Log P: 2.1761
• 摩尔折射率: 109.3051 cm^3
• 极化性: 44.032104 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: 2.68
• LOG S: -4.48
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5