3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]propanamide

• ChemBase编号: 671758
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: c1([nH]c2c(c1C)cccc2)CN(C(=O)CCC1C(=O)NC(=O)N1)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(Cc1[nH]c2c(c1C)cccc2)C
• InChI: InChI=1S/C17H20N4O3/c1-10-11-5-3-4-6-12(11)18-14(10)9-21(2)15(22)8-7-13-16(23)20-17(24)19-13/h3-6,13,18H,7-9H2,1-2H3,(H2,19,20,23,24)
• InChIKey: HOLWRIOEBRTKDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-methyl-N-[(3-methyl-1H-indol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.638681
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.662429
• LogD (pH = 7.4): 0.6599893
• Log P: 0.6624602
• 摩尔折射率: 88.5638 cm^3
• 极化性: 34.92498 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: 0.06
• LOG S: -2.96
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 5