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

• ChemBase编号: 459976
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c1(C(=O)NCCC(=O)Nc2cc(ccc2)C)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C17H19N3O3/c1-12-5-3-6-13(11-12)20-15(21)8-10-18-16(22)14-7-4-9-19-17(14)23-2/h3-7,9,11H,8,10H2,1-2H3,(H,18,22)(H,20,21)
• InChIKey: COVFEHHJLHLJQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-methoxypyridin-3-yl)formamido]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[(2-methoxypyridin-3-yl)formamido]-N-(3-methylphenyl)propanamide
• 别名: 2-methoxy-N-{3-[(3-methylphenyl)amino]-3-oxopropyl}nicotinamide

理论计算性质

JChem

• Acid pKa: 13.065975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9293295
• LogD (pH = 7.4): 1.9293936
• Log P: 1.9293953
• 摩尔折射率: 88.7554 cm^3
• 极化性: 32.881348 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: 2.13
• LOG S: -3.3
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 6