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

• ChemBase编号: 686883
• 分子式: C21H15F3N4O2
• 平均质量: 412.3646096
• 单一同位素质量: 412.1147104
• SMILES: n1c(oc2c1cc(C(=O)NCCc1nccnc1)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NCCc1cnccn1
• InChI: InChI=1S/C21H15F3N4O2/c22-21(23,24)15-4-1-13(2-5-15)20-28-17-11-14(3-6-18(17)30-20)19(29)27-8-7-16-12-25-9-10-26-16/h1-6,9-12H,7-8H2,(H,27,29)
• InChIKey: DDVDFCLLBQNFOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.493451
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9044087
• LogD (pH = 7.4): 2.9044132
• Log P: 2.9044135
• 摩尔折射率: 112.2495 cm^3
• 极化性: 39.416492 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: 3.33
• LOG S: -6.65
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5