N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 773333
• 分子式: C17H21FN2O3
• 平均质量: 320.3586432
• 单一同位素质量: 320.15362076
• SMILES: c1(C(=O)NC(c2cc(c(cc2)OC)F)C)cc(no1)CC(C)C
• Canonical SMILES: COc1ccc(cc1F)C(NC(=O)c1onc(c1)CC(C)C)C
• InChI: InChI=1S/C17H21FN2O3/c1-10(2)7-13-9-16(23-20-13)17(21)19-11(3)12-5-6-15(22-4)14(18)8-12/h5-6,8-11H,7H2,1-4H3,(H,19,21)
• InChIKey: JUDCJNLJBOKKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.575782
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.02168
• LogD (pH = 7.4): 3.0216556
• Log P: 3.0216813
• 摩尔折射率: 85.4316 cm^3
• 极化性: 31.952713 Å^3
• 极化表面积: 64.36 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: 1
• Log P: 2.74
• LOG S: -3.88
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 6