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

• ChemBase编号: 331681
• 分子式: C20H14F3N3O2S
• 平均质量: 417.4042696
• 单一同位素质量: 417.07588236
• SMILES: n1c(oc2c1cc(C(=O)NC(c1nccs1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NC(c1nccs1)C
• InChI: InChI=1S/C20H14F3N3O2S/c1-11(19-24-8-9-29-19)25-17(27)13-4-7-16-15(10-13)26-18(28-16)12-2-5-14(6-3-12)20(21,22)23/h2-11H,1H3,(H,25,27)
• InChIKey: WVWIRLDLLHRIIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.2840605
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.321828
• LogD (pH = 7.4): 4.321995
• Log P: 4.321997
• 摩尔折射率: 111.4154 cm^3
• 极化性: 39.03008 Å^3
• 极化表面积: 68.02 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: 4.3
• LOG S: -7.0
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4