4-(4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxobutanamide

• ChemBase编号: 763398
• 分子式: C16H17FN2O3
• 平均质量: 304.3161832
• 单一同位素质量: 304.12232063
• SMILES: c1(nocc1)C(N(C(=O)CCC(=O)c1ccc(cc1)F)C)C
• Canonical SMILES: Fc1ccc(cc1)C(=O)CCC(=O)N(C(c1ccon1)C)C
• InChI: InChI=1S/C16H17FN2O3/c1-11(14-9-10-22-18-14)19(2)16(21)8-7-15(20)12-3-5-13(17)6-4-12/h3-6,9-11H,7-8H2,1-2H3
• InChIKey: XINJRZUYUQLCJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxobutanamide
• IUPAC传统名: 4-(4-fluorophenyl)-N-methyl-N-[1-(1,2-oxazol-3-yl)ethyl]-4-oxobutanamide
• 别名: 4-(4-fluorophenyl)-N-(1-isoxazol-3-ylethyl)-N-methyl-4-oxobutanamide

理论计算性质

JChem

• Acid pKa: 14.997541
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8781221
• LogD (pH = 7.4): 1.8781222
• Log P: 1.8781222
• 摩尔折射率: 79.2124 cm^3
• 极化性: 29.785446 Å^3
• 极化表面积: 63.41 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: 4
• 质子供体: 0
• Log P: 0.97
• LOG S: -2.25
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 6