N-(carbamoylmethyl)-N'-(3,5-dimethylphenyl)propanediamide

• ChemBase编号: 721069
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: C(=O)(CC(=O)NCC(=O)N)Nc1cc(cc(c1)C)C
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)CC(=O)NCC(=O)N
• InChI: InChI=1S/C13H17N3O3/c1-8-3-9(2)5-10(4-8)16-13(19)6-12(18)15-7-11(14)17/h3-5H,6-7H2,1-2H3,(H2,14,17)(H,15,18)(H,16,19)
• InChIKey: CSWYZDAHOQRFEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(carbamoylmethyl)-N'-(3,5-dimethylphenyl)propanediamide
• IUPAC传统名: N-(carbamoylmethyl)-N'-(3,5-dimethylphenyl)propanediamide
• 别名: N-(2-amino-2-oxoethyl)-N'-(3,5-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.6736765
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.21780153
• LogD (pH = 7.4): 0.21779943
• Log P: 0.21780156
• 摩尔折射率: 71.9732 cm^3
• 极化性: 26.72066 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.38
• LOG S: -1.44
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 5