N-(4-fluoro-2-methylphenyl)-2-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}propanamide

• ChemBase编号: 416969
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: c1(noc(c1)C(C)C)C(=O)NC(C(=O)Nc1c(cc(cc1)F)C)C
• Canonical SMILES: O=C(C(NC(=O)c1noc(c1)C(C)C)C)Nc1ccc(cc1C)F
• InChI: InChI=1S/C17H20FN3O3/c1-9(2)15-8-14(21-24-15)17(23)19-11(4)16(22)20-13-6-5-12(18)7-10(13)3/h5-9,11H,1-4H3,(H,19,23)(H,20,22)
• InChIKey: HJEADOSBTGRZCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-fluoro-2-methylphenyl)-2-{[5-(propan-2-yl)-1,2-oxazol-3-yl]formamido}propanamide
• IUPAC传统名: N-(4-fluoro-2-methylphenyl)-2-[(5-isopropyl-1,2-oxazol-3-yl)formamido]propanamide
• 别名: N-{2-[(4-fluoro-2-methylphenyl)amino]-1-methyl-2-oxoethyl}-5-isopropylisoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.445269
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0221872
• LogD (pH = 7.4): 3.0221837
• Log P: 3.0221872
• 摩尔折射率: 89.3618 cm^3
• 极化性: 32.44004 Å^3
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.26
• LOG S: -3.56
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5