2-chloro-5-acetamido-N-[2-methoxy-1-(pyridin-2-yl)ethyl]benzamide

• ChemBase编号: 703140
• 分子式: C17H18ClN3O3
• 平均质量: 347.79612
• 单一同位素质量: 347.10366913
• SMILES: c1(C(=O)NC(c2ncccc2)COC)c(ccc(c1)NC(=O)C)Cl
• Canonical SMILES: COCC(c1ccccn1)NC(=O)c1cc(ccc1Cl)NC(=O)C
• InChI: InChI=1S/C17H18ClN3O3/c1-11(22)20-12-6-7-14(18)13(9-12)17(23)21-16(10-24-2)15-5-3-4-8-19-15/h3-9,16H,10H2,1-2H3,(H,20,22)(H,21,23)
• InChIKey: RFSWGLCQRDGVRS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-acetamido-N-[2-methoxy-1-(pyridin-2-yl)ethyl]benzamide
• IUPAC传统名: 2-chloro-5-acetamido-N-[2-methoxy-1-(pyridin-2-yl)ethyl]benzamide
• 别名: 5-(acetylamino)-2-chloro-N-(2-methoxy-1-pyridin-2-ylethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.189701
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.630052
• LogD (pH = 7.4): 1.6424099
• Log P: 1.6425706
• 摩尔折射率: 92.4232 cm^3
• 极化性: 34.876938 Å^3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.42
• LOG S: -0.79
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6