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

• ChemBase编号: 395656
• 分子式: C20H15F3N4O2
• 平均质量: 400.3539096
• 单一同位素质量: 400.1147104
• SMILES: n1c(oc2c1cc(C(=O)NCc1n(ccn1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NCc1nccn1C
• InChI: InChI=1S/C20H15F3N4O2/c1-27-9-8-24-17(27)11-25-18(28)13-4-7-16-15(10-13)26-19(29-16)12-2-5-14(6-3-12)20(21,22)23/h2-10H,11H2,1H3,(H,25,28)
• InChIKey: CKMLLXFCPAVFFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.404522
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6477907
• LogD (pH = 7.4): 3.1817474
• Log P: 3.199646
• 摩尔折射率: 109.5646 cm^3
• 极化性: 37.95833 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 3.5
• LOG S: -6.74
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4