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

• ChemBase编号: 825868
• 分子式: C14H21N5O3
• 平均质量: 307.34824
• 单一同位素质量: 307.16443956
• SMILES: N1C(=O)NC(C1=O)CCC(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: CC(Cn1cncc1CNC(=O)CCC1NC(=O)NC1=O)C
• InChI: InChI=1S/C14H21N5O3/c1-9(2)7-19-8-15-5-10(19)6-16-12(20)4-3-11-13(21)18-14(22)17-11/h5,8-9,11H,3-4,6-7H2,1-2H3,(H,16,20)(H2,17,18,21,22)
• InChIKey: WQWVFZJOFRYOIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.635994
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.299207
• LogD (pH = 7.4): -0.85891205
• Log P: -0.82389003
• 摩尔折射率: 79.1351 cm^3
• 极化性: 30.311237 Å^3
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -1.63
• LOG S: -1.36
• 极化表面积: 105.12 Å^2
• 可自由旋转的化学键: 7