2-chloro-5-acetamido-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]benzamide

• ChemBase编号: 847868
• 分子式: C18H20ClN3O3
• 平均质量: 361.8227
• 单一同位素质量: 361.1193192
• SMILES: c1(c(nc(cc1C)C)OC)CNC(=O)c1c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: COc1nc(C)cc(c1CNC(=O)c1cc(ccc1Cl)NC(=O)C)C
• InChI: InChI=1S/C18H20ClN3O3/c1-10-7-11(2)21-18(25-4)15(10)9-20-17(24)14-8-13(22-12(3)23)5-6-16(14)19/h5-8H,9H2,1-4H3,(H,20,24)(H,22,23)
• InChIKey: HQEHGKNVBBHZQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[(2-methoxy-4,6-dimethylpyridin-3-yl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.15304
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4511678
• LogD (pH = 7.4): 2.4773505
• Log P: 2.4776957
• 摩尔折射率: 98.566 cm^3
• 极化性: 36.54909 Å^3
• 极化表面积: 80.32 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: 4
• 质子供体: 2
• Log P: 2.45
• LOG S: -3.93
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5