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

• ChemBase编号: 366615
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: C1(=O)NC(=O)CN1CC(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)CC
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CN1CC(=O)NC1=O)C
• InChI: InChI=1S/C18H22N4O3/c1-4-14-11(3)13-6-10(2)5-12(17(13)20-14)7-19-15(23)8-22-9-16(24)21-18(22)25/h5-6,20H,4,7-9H2,1-3H3,(H,19,23)(H,21,24,25)
• InChIKey: MMGSUTAJDKBARZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617757
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2403013
• LogD (pH = 7.4): 1.2377415
• Log P: 1.2403339
• 摩尔折射率: 94.2015 cm^3
• 极化性: 36.60688 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: 1.44
• LOG S: -2.93
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5