2-chloro-5-acetamido-N-[(2-methylphenyl)(pyridin-4-yl)methyl]benzamide

• ChemBase编号: 680925
• 分子式: C22H20ClN3O2
• 平均质量: 393.8661
• 单一同位素质量: 393.12440458
• SMILES: C(=O)(c1c(ccc(c1)NC(=O)C)Cl)NC(c1c(C)cccc1)c1ccncc1
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)C(=O)NC(c1ccccc1C)c1ccncc1)Cl
• InChI: InChI=1S/C22H20ClN3O2/c1-14-5-3-4-6-18(14)21(16-9-11-24-12-10-16)26-22(28)19-13-17(25-15(2)27)7-8-20(19)23/h3-13,21H,1-2H3,(H,25,27)(H,26,28)
• InChIKey: XGYUGWZCVKRJOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(2-methylphenyl)(pyridin-4-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(2-methylphenyl)(pyridin-4-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(2-methylphenyl)(pyridin-4-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.26313
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5875003
• LogD (pH = 7.4): 3.6922164
• Log P: 3.6937795
• 摩尔折射率: 111.4806 cm^3
• 极化性: 41.807323 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.48
• LOG S: -2.89
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5