2-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide

• ChemBase编号: 784797
• 分子式: C17H13F3N2O3
• 平均质量: 350.2919296
• 单一同位素质量: 350.08782695
• SMILES: c1(nc2c(o1)cc(C(=O)NCC(F)(F)F)cc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1nc2c(o1)cc(cc2)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C17H13F3N2O3/c1-24-12-4-2-3-11(7-12)16-22-13-6-5-10(8-14(13)25-16)15(23)21-9-17(18,19)20/h2-8H,9H2,1H3,(H,21,23)
• InChIKey: IKWNODVOCIDBLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide
• IUPAC传统名: 2-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide
• 别名: 2-(3-methoxyphenyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.333212
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.216376
• LogD (pH = 7.4): 3.216377
• Log P: 3.216377
• 摩尔折射率: 93.7131 cm^3
• 极化性: 32.361862 Å^3
• 极化表面积: 64.36 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: 4
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.42
• 极化表面积: 64.36 Å^2
• 可自由旋转的化学键: 3