3-(4-carbamoyl-3-chlorophenyl)-4-methylbenzamide

• ChemBase编号: 724313
• 分子式: C15H13ClN2O2
• 平均质量: 288.72892
• 单一同位素质量: 288.06655535
• SMILES: c1(c(cc(c2cc(C(=O)N)ccc2C)cc1)Cl)C(=O)N
• Canonical SMILES: Cc1ccc(cc1c1ccc(c(c1)Cl)C(=O)N)C(=O)N
• InChI: InChI=1S/C15H13ClN2O2/c1-8-2-3-10(14(17)19)6-12(8)9-4-5-11(15(18)20)13(16)7-9/h2-7H,1H3,(H2,17,19)(H2,18,20)
• InChIKey: WROGFRHAJSFMRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-carbamoyl-3-chlorophenyl)-4-methylbenzamide
• IUPAC传统名: 3-(4-carbamoyl-3-chlorophenyl)-4-methylbenzamide
• 别名: 3'-chloro-6-methylbiphenyl-3,4'-dicarboxamide

理论计算性质

JChem

• Acid pKa: 13.076795
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.439217
• LogD (pH = 7.4): 2.4392185
• Log P: 2.4392178
• 摩尔折射率: 79.197 cm^3
• 极化性: 30.579102 Å^3
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.61
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 3