2-(2-chloro-4-fluorophenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 817195
• 分子式: C17H18ClFN2O4
• 平均质量: 368.7872232
• 单一同位素质量: 368.09391297
• SMILES: c1(nc(oc1)COc1c(cc(cc1)F)Cl)C(=O)N[C@@H]1CC[C@H](CC1)O
• Canonical SMILES: O[C@@H]1CC[C@H](CC1)NC(=O)c1coc(n1)COc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H18ClFN2O4/c18-13-7-10(19)1-6-15(13)24-9-16-21-14(8-25-16)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: JRYRHXOTLLRAMB-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2-chloro-4-fluorophenoxymethyl)-N-[(1r,4r)-4-hydroxycyclohexyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2-chloro-4-fluorophenoxy)methyl]-N-(trans-4-hydroxycyclohexyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.336295
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1745708
• LogD (pH = 7.4): 2.1745663
• Log P: 2.1745708
• 摩尔折射率: 88.4782 cm^3
• 极化性: 33.955223 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: 2.08
• LOG S: -4.79
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 5