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

• ChemBase编号: 682789
• 分子式: C20H15F3N4O2
• 平均质量: 400.3539096
• 单一同位素质量: 400.1147104
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nc[nH]c1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H15F3N4O2/c21-20(22,23)14-4-1-12(2-5-14)19-27-16-9-13(3-6-17(16)29-19)18(28)25-8-7-15-10-24-11-26-15/h1-6,9-11H,7-8H2,(H,24,26)(H,25,28)
• InChIKey: HWNHDPJQTQIKEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.084651
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4321895
• LogD (pH = 7.4): 3.1692617
• Log P: 3.2212882
• 摩尔折射率: 109.5181 cm^3
• 极化性: 38.035606 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 3.38
• LOG S: -6.49
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5