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

• ChemBase编号: 750643
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)NC(=O)C(N1CC(=O)NCCc1c2c([nH]c1)c(ccc2)C)(C)C
• Canonical SMILES: O=C(CN1C(=O)NC(=O)C1(C)C)NCCc1c[nH]c2c1cccc2C
• InChI: InChI=1S/C18H22N4O3/c1-11-5-4-6-13-12(9-20-15(11)13)7-8-19-14(23)10-22-17(25)21-16(24)18(22,2)3/h4-6,9,20H,7-8,10H2,1-3H3,(H,19,23)(H,21,24,25)
• InChIKey: PICNVEDOCSJQEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144619
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2950104
• LogD (pH = 7.4): 1.2942479
• Log P: 1.2950202
• 摩尔折射率: 93.4488 cm^3
• 极化性: 36.765438 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: 1.31
• LOG S: -2.81
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5