N-[(2-chloropyridin-3-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide

• ChemBase编号: 697830
• 分子式: C19H22ClN3O2
• 平均质量: 359.84988
• 单一同位素质量: 359.14005464
• SMILES: c1(C(=O)N(Cc2c(nccc2)Cl)C)c(NC(=O)C(C)C)ccc(c1)C
• Canonical SMILES: O=C(C(C)C)Nc1ccc(cc1C(=O)N(Cc1cccnc1Cl)C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-12(2)18(24)22-16-8-7-13(3)10-15(16)19(25)23(4)11-14-6-5-9-21-17(14)20/h5-10,12H,11H2,1-4H3,(H,22,24)
• InChIKey: SJADRZJHNCWPQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloropyridin-3-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• IUPAC传统名: N-[(2-chloropyridin-3-yl)methyl]-N,5-dimethyl-2-(2-methylpropanamido)benzamide
• 别名: N-[(2-chloropyridin-3-yl)methyl]-2-(isobutyrylamino)-N,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 12.7285
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.246904
• LogD (pH = 7.4): 4.2469125
• Log P: 4.246915
• 摩尔折射率: 102.3572 cm^3
• 极化性: 37.806213 Å^3
• 极化表面积: 62.3 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: 1
• Log P: 2.92
• LOG S: -4.32
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5