N'-(5-chloro-2-methylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanediamide

• ChemBase编号: 547829
• 分子式: C15H19ClN4O3
• 平均质量: 338.78936
• 单一同位素质量: 338.11456817
• SMILES: C1(=O)N(CCNC(=O)CC(=O)Nc2cc(ccc2C)Cl)CCN1
• Canonical SMILES: Cc1ccc(cc1NC(=O)CC(=O)NCCN1CCNC1=O)Cl
• InChI: InChI=1S/C15H19ClN4O3/c1-10-2-3-11(16)8-12(10)19-14(22)9-13(21)17-4-6-20-7-5-18-15(20)23/h2-3,8H,4-7,9H2,1H3,(H,17,21)(H,18,23)(H,19,22)
• InChIKey: HVBFGZUFHCLRQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(5-chloro-2-methylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanediamide
• IUPAC传统名: N'-(5-chloro-2-methylphenyl)-N-[2-(2-oxoimidazolidin-1-yl)ethyl]propanediamide
• 别名: N-(5-chloro-2-methylphenyl)-N'-[2-(2-oxoimidazolidin-1-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 12.983363
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.6015286
• LogD (pH = 7.4): 0.6015275
• Log P: 0.6015286
• 摩尔折射率: 87.7247 cm^3
• 极化性: 32.81834 Å^3
• 极化表面积: 90.54 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: 0.71
• LOG S: -2.27
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 6