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

• ChemBase编号: 530593
• 分子式: C21H17F3N4O2
• 平均质量: 414.3804896
• 单一同位素质量: 414.13036046
• SMILES: n1c(oc2c1cc(C(=O)NCc1cn(nc1)CC)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H17F3N4O2/c1-2-28-12-13(11-26-28)10-25-19(29)15-5-8-18-17(9-15)27-20(30-18)14-3-6-16(7-4-14)21(22,23)24/h3-9,11-12H,2,10H2,1H3,(H,25,29)
• InChIKey: FFMYYNAOJYZXTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.360627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8058658
• LogD (pH = 7.4): 3.8059406
• Log P: 3.8059416
• 摩尔折射率: 126.0381 cm^3
• 极化性: 39.777817 Å^3
• 极化表面积: 72.95 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: 4.29
• LOG S: -7.46
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4