N-[(dimethylcarbamoyl)(phenyl)methyl]-N'-(4-methylphenyl)propanediamide

• ChemBase编号: 816711
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: C(=O)(C(NC(=O)CC(=O)Nc1ccc(cc1)C)c1ccccc1)N(C)C
• Canonical SMILES: O=C(CC(=O)NC(C(=O)N(C)C)c1ccccc1)Nc1ccc(cc1)C
• InChI: InChI=1S/C20H23N3O3/c1-14-9-11-16(12-10-14)21-17(24)13-18(25)22-19(20(26)23(2)3)15-7-5-4-6-8-15/h4-12,19H,13H2,1-3H3,(H,21,24)(H,22,25)
• InChIKey: SUKCZGGWTIBDBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(dimethylcarbamoyl)(phenyl)methyl]-N'-(4-methylphenyl)propanediamide
• IUPAC传统名: N-[(dimethylcarbamoyl)(phenyl)methyl]-N'-(4-methylphenyl)propanediamide
• 别名: N-[2-(dimethylamino)-2-oxo-1-phenylethyl]-N'-(4-methylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.196994
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0881617
• LogD (pH = 7.4): 2.0881555
• Log P: 2.0881617
• 摩尔折射率: 101.0833 cm^3
• 极化性: 38.188885 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 2.22
• LOG S: -3.67
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6