3-fluoro-4-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide

• ChemBase编号: 680144
• 分子式: C13H13FN2O3
• 平均质量: 264.2523232
• 单一同位素质量: 264.09102051
• SMILES: n1c(cc(o1)C)CNC(=O)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)C(=O)NCc1noc(c1)C
• InChI: InChI=1S/C13H13FN2O3/c1-8-5-10(16-19-8)7-15-13(17)9-3-4-12(18-2)11(14)6-9/h3-6H,7H2,1-2H3,(H,15,17)
• InChIKey: KZQSOZHOGHJEHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-4-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• IUPAC传统名: 3-fluoro-4-methoxy-N-[(5-methyl-1,2-oxazol-3-yl)methyl]benzamide
• 别名: 3-fluoro-4-methoxy-N-[(5-methyl-3-isoxazolyl)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.179493
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4026432
• LogD (pH = 7.4): 1.4026445
• Log P: 1.4026446
• 摩尔折射率: 67.3948 cm^3
• 极化性: 24.644577 Å^3
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.26
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3