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

• ChemBase编号: 660169
• 分子式: C19H17F3N2O4
• 平均质量: 394.3444896
• 单一同位素质量: 394.11404169
• SMILES: n1c(oc2c1cc(C(=O)N(CC(O)CO)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC(CN(C(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)C)O
• InChI: InChI=1S/C19H17F3N2O4/c1-24(9-14(26)10-25)18(27)12-4-7-16-15(8-12)23-17(28-16)11-2-5-13(6-3-11)19(20,21)22/h2-8,14,25-26H,9-10H2,1H3
• InChIKey: PRWZGFJDUZKJIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982592
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2000391
• LogD (pH = 7.4): 2.2000394
• Log P: 2.2000396
• 摩尔折射率: 104.925 cm^3
• 极化性: 36.617092 Å^3
• 极化表面积: 86.8 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: 2
• Log P: 1.95
• LOG S: -3.74
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 6