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

• ChemBase编号: 862027
• 分子式: C18H15F3N2O4
• 平均质量: 380.3179096
• 单一同位素质量: 380.09839163
• SMILES: n1c(oc2c1cc(C(=O)NC(CO)CO)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(NC(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)CO
• InChI: InChI=1S/C18H15F3N2O4/c19-18(20,21)12-4-1-10(2-5-12)17-23-14-7-11(3-6-15(14)27-17)16(26)22-13(8-24)9-25/h1-7,13,24-25H,8-9H2,(H,22,26)
• InChIKey: PGNWWTYUZPHVEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.316348
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.9763632
• LogD (pH = 7.4): 1.9763635
• Log P: 1.9763635
• 摩尔折射率: 100.0283 cm^3
• 极化性: 34.797028 Å^3
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.08
• LOG S: -4.6
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 6