3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}propanamide

• ChemBase编号: 778718
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: O=C(NCc1ccccc1n1ccnc1C)CCC1NC(=O)NC1=O
• InChI: InChI=1S/C17H19N5O3/c1-11-18-8-9-22(11)14-5-3-2-4-12(14)10-19-15(23)7-6-13-16(24)21-17(25)20-13/h2-5,8-9,13H,6-7,10H2,1H3,(H,19,23)(H2,20,21,24,25)
• InChIKey: NWLAIGXOIDJCQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(2-methyl-1H-imidazol-1-yl)phenyl]methyl}propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-{[2-(2-methylimidazol-1-yl)phenyl]methyl}propanamide
• 别名: 3-(2,5-dioxo-4-imidazolidinyl)-N-[2-(2-methyl-1H-imidazol-1-yl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 9.638848
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.1588137
• LogD (pH = 7.4): -0.34324694
• Log P: -0.20717114
• 摩尔折射率: 100.051 cm^3
• 极化性: 34.994987 Å^3
• 极化表面积: 105.12 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: 4
• 质子供体: 3
• Log P: -0.6
• LOG S: -2.49
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 6