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

• ChemBase编号: 817402
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: C1(=O)NC(=O)CN1CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C16H18N4O3/c1-10-11-5-3-4-6-12(11)17-13(10)7-19(2)15(22)9-20-8-14(21)18-16(20)23/h3-6,17H,7-9H2,1-2H3,(H,18,21,23)
• InChIKey: AGAFHIDWNHYFSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.617745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.14847331
• LogD (pH = 7.4): 0.14591347
• Log P: 0.14850605
• 摩尔折射率: 84.2608 cm^3
• 极化性: 33.08679 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.28
• LOG S: -3.04
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 4