N'-(3-ethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]butanediamide

• ChemBase编号: 493609
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=O)N(CCNC(=O)CCC(=O)Nc2cc(ccc2)CC)CCN1
• Canonical SMILES: CCc1cccc(c1)NC(=O)CCC(=O)NCCN1CCNC1=O
• InChI: InChI=1S/C17H24N4O3/c1-2-13-4-3-5-14(12-13)20-16(23)7-6-15(22)18-8-10-21-11-9-19-17(21)24/h3-5,12H,2,6-11H2,1H3,(H,18,22)(H,19,24)(H,20,23)
• InChIKey: JYILLVRPBJOXHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-ethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]butanediamide
• IUPAC传统名: N'-(3-ethylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]succinamide
• 别名: N-(3-ethylphenyl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]succinamide

理论计算性质

JChem

• Acid pKa: 13.603272
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.37468687
• LogD (pH = 7.4): 0.37468663
• Log P: 0.3746869
• 摩尔折射率: 92.0701 cm^3
• 极化性: 34.56207 Å^3
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.19
• LOG S: -2.64
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 8