5-(2,6-difluorophenoxymethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 604149
• 分子式: C20H18F2N2O5
• 平均质量: 404.3641264
• 单一同位素质量: 404.11837813
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)NCc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CNC(=O)c1noc(c1)COc1c(F)cccc1F
• InChI: InChI=1S/C20H18F2N2O5/c1-26-17-8-3-5-12(18(17)27-2)10-23-20(25)16-9-13(29-24-16)11-28-19-14(21)6-4-7-15(19)22/h3-9H,10-11H2,1-2H3,(H,23,25)
• InChIKey: FRCKSXBQRPFVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-difluorophenoxymethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,6-difluorophenoxymethyl)-N-[(2,3-dimethoxyphenyl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,6-difluorophenoxy)methyl]-N-(2,3-dimethoxybenzyl)-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.091326
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9792953
• LogD (pH = 7.4): 2.9792874
• Log P: 2.9792953
• 摩尔折射率: 100.0282 cm^3
• 极化性: 37.26188 Å^3
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.04
• 极化表面积: 82.82 Å^2
• 可自由旋转的化学键: 6