2-chloro-5-acetamido-N-[1-(4-methylpyridin-2-yl)propyl]benzamide

• ChemBase编号: 445275
• 分子式: C18H20ClN3O2
• 平均质量: 345.8233
• 单一同位素质量: 345.12440458
• SMILES: c1(C(=O)NC(c2nccc(c2)C)CC)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C18H20ClN3O2/c1-4-16(17-9-11(2)7-8-20-17)22-18(24)14-10-13(21-12(3)23)5-6-15(14)19/h5-10,16H,4H2,1-3H3,(H,21,23)(H,22,24)
• InChIKey: WRCURLWZCGQGMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[1-(4-methylpyridin-2-yl)propyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[1-(4-methylpyridin-2-yl)propyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-[1-(4-methylpyridin-2-yl)propyl]benzamide

理论计算性质

JChem

• Acid pKa: 13.220999
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0051813
• LogD (pH = 7.4): 3.0812287
• Log P: 3.0822978
• 摩尔折射率: 95.6935 cm^3
• 极化性: 35.916035 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: 2.02
• LOG S: -2.14
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5