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

• ChemBase编号: 648861
• 分子式: C16H19FN2O2
• 平均质量: 290.3326632
• 单一同位素质量: 290.14305608
• SMILES: n1c(cc(o1)CNC(=O)Cc1cc(c(cc1)C)F)C(C)C
• Canonical SMILES: O=C(Cc1ccc(c(c1)F)C)NCc1onc(c1)C(C)C
• InChI: InChI=1S/C16H19FN2O2/c1-10(2)15-8-13(21-19-15)9-18-16(20)7-12-5-4-11(3)14(17)6-12/h4-6,8,10H,7,9H2,1-3H3,(H,18,20)
• InChIKey: PAPVIPJWJBKSJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluoro-4-methylphenyl)-N-{[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}acetamide
• IUPAC传统名: 2-(3-fluoro-4-methylphenyl)-N-[(3-isopropyl-1,2-oxazol-5-yl)methyl]acetamide
• 别名: 2-(3-fluoro-4-methylphenyl)-N-[(3-isopropyl-5-isoxazolyl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.77205
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0677605
• LogD (pH = 7.4): 3.0677612
• Log P: 3.0677629
• 摩尔折射率: 79.0671 cm^3
• 极化性: 29.53272 Å^3
• 极化表面积: 55.13 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: 3
• 质子供体: 1
• Log P: 2.54
• LOG S: -4.55
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4