N'-(3-chloro-4-methylphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]propanediamide

• ChemBase编号: 753776
• 分子式: C16H19ClN4O3
• 平均质量: 350.80006
• 单一同位素质量: 350.11456817
• SMILES: n1c(onc1C)C(NC(=O)CC(=O)Nc1cc(c(cc1)C)Cl)CC
• Canonical SMILES: CCC(c1onc(n1)C)NC(=O)CC(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C16H19ClN4O3/c1-4-13(16-18-10(3)21-24-16)20-15(23)8-14(22)19-11-6-5-9(2)12(17)7-11/h5-7,13H,4,8H2,1-3H3,(H,19,22)(H,20,23)
• InChIKey: OATWAXFBAHHHMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(3-chloro-4-methylphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]propanediamide
• IUPAC传统名: N'-(3-chloro-4-methylphenyl)-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]propanediamide
• 别名: N-(3-chloro-4-methylphenyl)-N'-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]malonamide

理论计算性质

JChem

• Acid pKa: 11.442922
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8858078
• LogD (pH = 7.4): 2.8857722
• Log P: 2.8858082
• 摩尔折射率: 92.028 cm^3
• 极化性: 33.98459 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.02
• LOG S: -3.48
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6