N-[2-(2-methoxypyridin-3-yl)-4-methylphenyl]propanamide

• ChemBase编号: 640417
• 分子式: C16H18N2O2
• 平均质量: 270.32632
• 单一同位素质量: 270.13682783
• SMILES: c1(c(NC(=O)CC)ccc(c1)C)c1c(nccc1)OC
• Canonical SMILES: CCC(=O)Nc1ccc(cc1c1cccnc1OC)C
• InChI: InChI=1S/C16H18N2O2/c1-4-15(19)18-14-8-7-11(2)10-13(14)12-6-5-9-17-16(12)20-3/h5-10H,4H2,1-3H3,(H,18,19)
• InChIKey: XROJTAGACDSKDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxypyridin-3-yl)-4-methylphenyl]propanamide
• IUPAC传统名: N-[2-(2-methoxypyridin-3-yl)-4-methylphenyl]propanamide
• 别名: N-[2-(2-methoxypyridin-3-yl)-4-methylphenyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.594902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2906594
• LogD (pH = 7.4): 3.291245
• Log P: 3.2912526
• 摩尔折射率: 80.3451 cm^3
• 极化性: 31.406834 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -2.86
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4