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

• ChemBase编号: 351854
• 分子式: C21H15F3N4O2
• 平均质量: 412.3646096
• 单一同位素质量: 412.1147104
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1nccnc1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)Cc1cnccn1
• InChI: InChI=1S/C21H15F3N4O2/c1-28(12-16-11-25-8-9-26-16)20(29)14-4-7-18-17(10-14)27-19(30-18)13-2-5-15(6-3-13)21(22,23)24/h2-11H,12H2,1H3
• InChIKey: ONMBAANMHNBOGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8910735
• LogD (pH = 7.4): 2.8910766
• Log P: 2.8910768
• 摩尔折射率: 112.4468 cm^3
• 极化性: 39.41499 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 2.9
• LOG S: -5.35
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4