N-[(1r,4r)-4-hydroxycyclohexyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 702722
• 分子式: C18H19F3N2O4
• 平均质量: 384.3496696
• 单一同位素质量: 384.12969176
• SMILES: c1(nc(oc1)COc1cc(C(F)(F)F)ccc1)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1coc(n1)COc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H19F3N2O4/c19-18(20,21)11-2-1-3-14(8-11)26-10-16-23-15(9-27-16)17(25)22-12-4-6-13(24)7-5-12/h1-3,8-9,12-13,24H,4-7,10H2,(H,22,25)/t12-,13-
• InChIKey: VSYJKBDQDNDIIM-JOCQHMNTSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-hydroxycyclohexyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-[(1r,4r)-4-hydroxycyclohexyl]-2-[3-(trifluoromethyl)phenoxymethyl]-1,3-oxazole-4-carboxamide
• 别名: N-(trans-4-hydroxycyclohexyl)-2-{[3-(trifluoromethyl)phenoxy]methyl}-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336297
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3056726
• LogD (pH = 7.4): 2.305668
• Log P: 2.3056726
• 摩尔折射率: 89.4307 cm^3
• 极化性: 33.489418 Å^3
• 极化表面积: 84.59 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: 2
• Log P: 2.39
• LOG S: -5.02
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5