5-(2,4-difluorophenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 820891
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1noc(c1)COc1ccc(cc1F)F
• InChI: InChI=1S/C17H18F2N2O4/c18-10-1-6-16(14(19)7-10)24-9-13-8-15(21-25-13)17(23)20-11-2-4-12(22)5-3-11/h1,6-8,11-12,22H,2-5,9H2,(H,20,23)/t11-,12-
• InChIKey: HMNNAVDTEDLGIN-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-(trans-4-hydroxycyclohexyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.301295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9827167
• LogD (pH = 7.4): 1.9827119
• Log P: 1.9827168
• 摩尔折射率: 85.1729 cm^3
• 极化性: 31.778208 Å^3
• 极化表面积: 84.59 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: 5
• 质子供体: 2
• Log P: 1.55
• LOG S: -4.79
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5