5-(3,4-difluorophenoxymethyl)-N-ethyl-N-(2-methoxyethyl)-1,2-oxazole-3-carboxamide

• ChemBase编号: 678281
• 分子式: C16H18F2N2O4
• 平均质量: 340.3219264
• 单一同位素质量: 340.12346351
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)N(CCOC)CC
• Canonical SMILES: COCCN(C(=O)c1noc(c1)COc1ccc(c(c1)F)F)CC
• InChI: InChI=1S/C16H18F2N2O4/c1-3-20(6-7-22-2)16(21)15-9-12(24-19-15)10-23-11-4-5-13(17)14(18)8-11/h4-5,8-9H,3,6-7,10H2,1-2H3
• InChIKey: RHKIKOHBRVESTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1036732
• LogD (pH = 7.4): 2.1036732
• Log P: 2.1036732
• 摩尔折射率: 83.178 cm^3
• 极化性: 30.727528 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: 0.55
• LOG S: -2.15
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 8