N-(3-{2-[(dimethylcarbamoyl)amino]acetamido}phenyl)-4-methylbenzamide

• ChemBase编号: 706828
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C(=O)(NCC(=O)Nc1cc(NC(=O)c2ccc(cc2)C)ccc1)N(C)C
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)c1ccc(cc1)C)CNC(=O)N(C)C
• InChI: InChI=1S/C19H22N4O3/c1-13-7-9-14(10-8-13)18(25)22-16-6-4-5-15(11-16)21-17(24)12-20-19(26)23(2)3/h4-11H,12H2,1-3H3,(H,20,26)(H,21,24)(H,22,25)
• InChIKey: DTNRIKJXKCDRAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{2-[(dimethylcarbamoyl)amino]acetamido}phenyl)-4-methylbenzamide
• IUPAC传统名: N-(3-{2-[(dimethylcarbamoyl)amino]acetamido}phenyl)-4-methylbenzamide
• 别名: N-{3-[({[(dimethylamino)carbonyl]amino}acetyl)amino]phenyl}-4-methylbenzamide

理论计算性质

JChem

• Acid pKa: 13.140781
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8247857
• LogD (pH = 7.4): 1.824785
• Log P: 1.8247857
• 摩尔折射率: 102.7693 cm^3
• 极化性: 37.45975 Å^3
• 极化表面积: 90.54 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: 1.67
• LOG S: -3.21
• 极化表面积: 90.54 Å^2
• 可自由旋转的化学键: 5