2-(2,3-difluorophenoxymethyl)-N-methyl-N-(3-methylbutyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 323443
• 分子式: C17H20F2N2O3
• 平均质量: 338.3491064
• 单一同位素质量: 338.14419895
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CCC(C)C)C
• Canonical SMILES: CC(CCN(C(=O)c1coc(n1)COc1cccc(c1F)F)C)C
• InChI: InChI=1S/C17H20F2N2O3/c1-11(2)7-8-21(3)17(22)13-9-24-15(20-13)10-23-14-6-4-5-12(18)16(14)19/h4-6,9,11H,7-8,10H2,1-3H3
• InChIKey: UJPOAMKOIWEWCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.13527
• LogD (pH = 7.4): 3.1352704
• Log P: 3.1352704
• 摩尔折射率: 84.525 cm^3
• 极化性: 31.783258 Å^3
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.13
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 6