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

• ChemBase编号: 663646
• 分子式: C18H20F2N2O4
• 平均质量: 366.3592064
• 单一同位素质量: 366.13911357
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCC1(O)CCCCC1
• Canonical SMILES: O=C(c1noc(c1)COc1ccc(c(c1)F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C18H20F2N2O4/c19-14-5-4-12(8-15(14)20)25-10-13-9-16(22-26-13)17(23)21-11-18(24)6-2-1-3-7-18/h4-5,8-9,24H,1-3,6-7,10-11H2,(H,21,23)
• InChIKey: LJTIHABKDPPLAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143958
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.603102
• LogD (pH = 7.4): 2.603095
• Log P: 2.603102
• 摩尔折射率: 89.6853 cm^3
• 极化性: 33.5906 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: 3.2
• LOG S: -5.25
• 极化表面积: 84.59 Å^2
• 可自由旋转的化学键: 6