3-(2,5-dioxoimidazolidin-4-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)propanamide

• ChemBase编号: 379326
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N(CCc1ccccc1)C(CC)CC
• Canonical SMILES: CCC(N(C(=O)CCC1NC(=O)NC1=O)CCc1ccccc1)CC
• InChI: InChI=1S/C19H27N3O3/c1-3-15(4-2)22(13-12-14-8-6-5-7-9-14)17(23)11-10-16-18(24)21-19(25)20-16/h5-9,15-16H,3-4,10-13H2,1-2H3,(H2,20,21,24,25)
• InChIKey: WWIIKPASMNQWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)propanamide
• IUPAC传统名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(pentan-3-yl)-N-(2-phenylethyl)propanamide
• 别名: 3-(2,5-dioxoimidazolidin-4-yl)-N-(1-ethylpropyl)-N-(2-phenylethyl)propanamide

理论计算性质

JChem

• Acid pKa: 9.639061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.237333
• LogD (pH = 7.4): 2.234896
• Log P: 2.2373648
• 摩尔折射率: 95.529 cm^3
• 极化性: 37.17411 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.32
• LOG S: -2.85
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9