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

• ChemBase编号: 605116
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: n1c(oc2c1cc(C(=O)N(CCO)CC)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)CC
• InChI: InChI=1S/C19H17F3N2O3/c1-2-24(9-10-25)18(26)13-5-8-16-15(11-13)23-17(27-16)12-3-6-14(7-4-12)19(20,21)22/h3-8,11,25H,2,9-10H2,1H3
• InChIKey: CNPYJLPITXDWLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1871822
• LogD (pH = 7.4): 3.1871824
• Log P: 3.1871824
• 摩尔折射率: 103.7111 cm^3
• 极化性: 35.938732 Å^3
• 极化表面积: 66.57 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: 3.4
• LOG S: -5.24
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 4