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

• ChemBase编号: 782022
• 分子式: C21H17F3N4O2
• 平均质量: 414.3804896
• 单一同位素质量: 414.13036046
• SMILES: n1c(oc2c1cc(C(=O)N(Cc1nc(c[nH]1)C)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1c[nH]c(n1)CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C21H17F3N4O2/c1-12-10-25-18(26-12)11-28(2)20(29)14-5-8-17-16(9-14)27-19(30-17)13-3-6-15(7-4-13)21(22,23)24/h3-10H,11H2,1-2H3,(H,25,26)
• InChIKey: GWKWWXOJZIXWKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.999289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7027094
• LogD (pH = 7.4): 3.3118117
• Log P: 3.3310163
• 摩尔折射率: 114.1561 cm^3
• 极化性: 39.78967 Å^3
• 极化表面积: 75.02 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: 1
• Log P: 3.45
• LOG S: -6.74
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4