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

• ChemBase编号: 605682
• 分子式: C22H16F3N3O2
• 平均质量: 411.3765496
• 单一同位素质量: 411.11946143
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1cnccc1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)Cc1cccnc1
• InChI: InChI=1S/C22H16F3N3O2/c1-28(13-14-3-2-10-26-12-14)21(29)16-6-9-19-18(11-16)27-20(30-19)15-4-7-17(8-5-15)22(23,24)25/h2-12H,13H2,1H3
• InChIKey: POFUJRFHBHVTHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.955002
• LogD (pH = 7.4): 4.0262675
• Log P: 4.0272775
• 摩尔折射率: 115.1259 cm^3
• 极化性: 40.266964 Å^3
• 极化表面积: 59.23 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: 0
• Log P: 3.86
• LOG S: -5.83
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4