N-[4-fluoro-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide

• ChemBase编号: 401156
• 分子式: C20H25FN4O2
• 平均质量: 372.4365032
• 单一同位素质量: 372.19615428
• SMILES: C(=O)(Nc1cc(NC(=O)CC)ccc1F)N(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: CCC(=O)Nc1ccc(c(c1)NC(=O)N(C(Cc1nccc(c1)C)C)C)F
• InChI: InChI=1S/C20H25FN4O2/c1-5-19(26)23-15-6-7-17(21)18(12-15)24-20(27)25(4)14(3)11-16-10-13(2)8-9-22-16/h6-10,12,14H,5,11H2,1-4H3,(H,23,26)(H,24,27)
• InChIKey: KQUGRPXTJBUYOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-fluoro-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• IUPAC传统名: N-[4-fluoro-3-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]carbamoyl}amino)phenyl]propanamide
• 别名: N-{4-fluoro-3-[({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}carbonyl)amino]phenyl}propanamide

理论计算性质

JChem

• Acid pKa: 11.309992
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.963738
• LogD (pH = 7.4): 3.1577437
• Log P: 3.1609926
• 摩尔折射率: 105.1903 cm^3
• 极化性: 38.724678 Å^3
• 极化表面积: 74.33 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: 2.73
• LOG S: -2.95
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6