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

• ChemBase编号: 686439
• 分子式: C18H15F3N2O2
• 平均质量: 348.3191096
• 单一同位素质量: 348.10856239
• SMILES: n1c(oc2c1cc(C(=O)NC(C)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(NC(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C18H15F3N2O2/c1-10(2)22-16(24)12-5-8-15-14(9-12)23-17(25-15)11-3-6-13(7-4-11)18(19,20)21/h3-10H,1-2H3,(H,22,24)
• InChIKey: FTPMFEFRJSQFSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.600133
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0701833
• LogD (pH = 7.4): 4.0701833
• Log P: 4.0701833
• 摩尔折射率: 96.9409 cm^3
• 极化性: 33.44097 Å^3
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.5
• LOG S: -5.58
• 极化表面积: 55.13 Å^2
• 可自由旋转的化学键: 4