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

• ChemBase编号: 478506
• 分子式: C21H19ClN4O3
• 平均质量: 410.85356
• 单一同位素质量: 410.11456817
• SMILES: N1(C(=O)NCC1=O)CC(=O)NCc1c2[nH]c(c(c2cc(c1)Cl)C)c1ccccc1
• Canonical SMILES: O=C(CN1C(=O)CNC1=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)11-26-18(28)10-24-21(26)29/h2-8,25H,9-11H2,1H3,(H,23,27)(H,24,29)
• InChIKey: PNSNIAPZMBAPIM-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-(2,5-dioxoimidazolidin-1-yl)acetamide
• IUPAC传统名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide
• 别名: N-[(5-chloro-3-methyl-2-phenyl-1H-indol-7-yl)methyl]-2-(2,5-dioxoimidazolidin-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.55
• LOG S: -4.37
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 3
• LogD (pH = 5.5): 2.1760995
• LogD (pH = 7.4): 2.1760523
• 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
• Acid pKa: 11.355387
• 质子受体: 3