N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase编号: 576479
• 分子式: C19H14F3N5O2
• 平均质量: 401.3419696
• 单一同位素质量: 401.10995937
• SMILES: n1c(oc2c1cc(C(=O)NC(c1ncn[nH]1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C19H14F3N5O2/c1-10(16-23-9-24-27-16)25-17(28)12-4-7-15-14(8-12)26-18(29-15)11-2-5-13(6-3-11)19(20,21)22/h2-10H,1H3,(H,25,28)(H,23,24,27)
• InChIKey: CRZNRTQCBGRAAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC传统名: N-[1-(2H-1,2,4-triazol-3-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• 别名: N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.223396
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.280009
• LogD (pH = 7.4): 3.2216947
• Log P: 3.2808688
• 摩尔折射率: 109.0685 cm^3
• 极化性: 37.199715 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 3.54
• LOG S: -6.15
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4