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

• ChemBase编号: 782308
• 分子式: C18H15F3N2O3
• 平均质量: 364.3185096
• 单一同位素质量: 364.10347701
• SMILES: n1c(oc2c1cc(C(=O)NCC(O)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CC(CNC(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C18H15F3N2O3/c1-10(24)9-22-16(25)12-4-7-15-14(8-12)23-17(26-15)11-2-5-13(6-3-11)18(19,20)21/h2-8,10,24H,9H2,1H3,(H,22,25)
• InChIKey: RGJRUTODRSYBLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.401322
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.023273
• LogD (pH = 7.4): 3.0232735
• Log P: 3.0232735
• 摩尔折射率: 98.4846 cm^3
• 极化性: 34.114624 Å^3
• 极化表面积: 75.36 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: 2
• Log P: 3.48
• LOG S: -4.83
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 5