N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 566484
• 分子式: C20H14F3N3O3
• 平均质量: 401.3386696
• 单一同位素质量: 401.09872598
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1nocc1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)Cc1nocc1
• InChI: InChI=1S/C20H14F3N3O3/c1-26(11-15-8-9-28-25-15)19(27)13-4-7-17-16(10-13)24-18(29-17)12-2-5-14(6-3-12)20(21,22)23/h2-10H,11H2,1H3
• InChIKey: AMXAWVYIKLKXEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-methyl-N-(1,2-oxazol-3-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• 别名: N-(isoxazol-3-ylmethyl)-N-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6909666
• LogD (pH = 7.4): 3.690967
• Log P: 3.690967
• 摩尔折射率: 108.2026 cm^3
• 极化性: 37.25102 Å^3
• 极化表面积: 72.37 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: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -4.55
• 极化表面积: 72.37 Å^2
• 可自由旋转的化学键: 5