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

• ChemBase编号: 456130
• 分子式: C17H20N4O3
• 平均质量: 328.3657
• 单一同位素质量: 328.15354052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(CCn1ccc2c1cccc2)C
• InChI: InChI=1S/C17H20N4O3/c1-20(15(22)7-6-13-16(23)19-17(24)18-13)10-11-21-9-8-12-4-2-3-5-14(12)21/h2-5,8-9,13H,6-7,10-11H2,1H3,(H2,18,19,23,24)
• InChIKey: UBDYNAQYBDVDJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638619
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.52993023
• LogD (pH = 7.4): 0.52749026
• Log P: 0.5299615
• 摩尔折射率: 88.0182 cm^3
• 极化性: 35.003593 Å^3
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.37
• LOG S: -1.91
• 极化表面积: 83.44 Å^2
• 可自由旋转的化学键: 6