N-(2-fluoro-4-methylphenyl)-2-[(2-propylpyridin-4-yl)formamido]propanamide

• ChemBase编号: 317372
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: C(=O)(NC(C(=O)Nc1c(cc(cc1)C)F)C)c1cc(ncc1)CCC
• Canonical SMILES: CCCc1nccc(c1)C(=O)NC(C(=O)Nc1ccc(cc1F)C)C
• InChI: InChI=1S/C19H22FN3O2/c1-4-5-15-11-14(8-9-21-15)19(25)22-13(3)18(24)23-17-7-6-12(2)10-16(17)20/h6-11,13H,4-5H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: BJRKLNJBWQJYNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-fluoro-4-methylphenyl)-2-[(2-propylpyridin-4-yl)formamido]propanamide
• IUPAC传统名: N-(2-fluoro-4-methylphenyl)-2-[(2-propylpyridin-4-yl)formamido]propanamide
• 别名: N-{2-[(2-fluoro-4-methylphenyl)amino]-1-methyl-2-oxoethyl}-2-propylisonicotinamide

理论计算性质

JChem

• Acid pKa: 11.599057
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2337556
• LogD (pH = 7.4): 3.2433865
• Log P: 3.2435372
• 摩尔折射率: 95.809 cm^3
• 极化性: 35.470222 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 3.27
• LOG S: -4.5
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 6