N-cyclopropyl-3-(2,5-dioxoimidazolidin-4-yl)-N-(1H-indol-5-ylmethyl)propanamide

• ChemBase编号: 568842
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(C1CC1)Cc1cc2c([nH]cc2)cc1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N(C1CC1)Cc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C18H20N4O3/c23-16(6-5-15-17(24)21-18(25)20-15)22(13-2-3-13)10-11-1-4-14-12(9-11)7-8-19-14/h1,4,7-9,13,15,19H,2-3,5-6,10H2,(H2,20,21,24,25)
• InChIKey: BZOGPSJRTAKIOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.638599
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6945709
• LogD (pH = 7.4): 0.69213086
• Log P: 0.69460225
• 摩尔折射率: 90.8563 cm^3
• 极化性: 36.114704 Å^3
• 极化表面积: 94.3 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: 3
• Log P: -0.04
• LOG S: -2.96
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 6