N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

• ChemBase编号: 649096
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: n1c(cc(o1)CNC(=O)CN1N=C(CC1)C)c1ccc(cc1)F
• Canonical SMILES: O=C(CN1CCC(=N1)C)NCc1onc(c1)c1ccc(cc1)F
• InChI: InChI=1S/C16H17FN4O2/c1-11-6-7-21(19-11)10-16(22)18-9-14-8-15(20-23-14)12-2-4-13(17)5-3-12/h2-5,8H,6-7,9-10H2,1H3,(H,18,22)
• InChIKey: JJNQVPZCMCRYHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1,2-oxazol-5-yl]methyl}-2-(3-methyl-4,5-dihydropyrazol-1-yl)acetamide
• 别名: N-{[3-(4-fluorophenyl)isoxazol-5-yl]methyl}-2-(3-methyl-4,5-dihydro-1H-pyrazol-1-yl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 70.73 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.73

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.422381
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0043759
• LogD (pH = 7.4): 1.0060663
• Log P: 1.0060916
• 摩尔折射率: 83.2018 cm^3
• 极化性: 32.455444 Å^3
• 极化表面积: 70.73 Å^2