5-(3,4-difluorophenoxymethyl)-N-[2-hydroxy-3-(3-methoxyphenoxy)propyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 854482
• 分子式: C21H20F2N2O6
• 平均质量: 434.3901064
• 单一同位素质量: 434.12894281
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NCC(COc1cc(OC)ccc1)O
• Canonical SMILES: COc1cccc(c1)OCC(CNC(=O)c1noc(c1)COc1ccc(c(c1)F)F)O
• InChI: InChI=1S/C21H20F2N2O6/c1-28-14-3-2-4-15(7-14)29-11-13(26)10-24-21(27)20-9-17(31-25-20)12-30-16-5-6-18(22)19(23)8-16/h2-9,13,26H,10-12H2,1H3,(H,24,27)
• InChIKey: FLWQNPDEUWRHLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.143528
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.426208
• LogD (pH = 7.4): 2.426201
• Log P: 2.4262083
• 摩尔折射率: 105.4671 cm^3
• 极化性: 39.767994 Å^3
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 3.0
• LOG S: -5.15
• 极化表面积: 103.05 Å^2
• 可自由旋转的化学键: 9