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

• ChemBase编号: 502633
• 分子式: C17H13F3N2O3
• 平均质量: 350.2919296
• 单一同位素质量: 350.08782695
• SMILES: n1c(oc2c1cc(C(=O)NCCO)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCCNC(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H13F3N2O3/c18-17(19,20)12-4-1-10(2-5-12)16-22-13-9-11(3-6-14(13)25-16)15(24)21-7-8-23/h1-6,9,23H,7-8H2,(H,21,24)
• InChIKey: CEOUPDKVKKPFON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.435129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.606698
• LogD (pH = 7.4): 2.6066985
• Log P: 2.6066985
• 摩尔折射率: 94.0658 cm^3
• 极化性: 32.292416 Å^3
• 极化表面积: 75.36 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: 2
• Log P: 3.13
• LOG S: -4.43
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5