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

• ChemBase编号: 786944
• 分子式: C16H18F2N2O3
• 平均质量: 324.3225264
• 单一同位素质量: 324.12854889
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(CCCC)C
• Canonical SMILES: CCCCN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C16H18F2N2O3/c1-3-4-8-20(2)16(21)12-9-23-14(19-12)10-22-13-7-5-6-11(17)15(13)18/h5-7,9H,3-4,8,10H2,1-2H3
• InChIKey: LTDVOLKWAZZTNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-2-(2,3-difluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: N-butyl-2-(2,3-difluorophenoxymethyl)-N-methyl-1,3-oxazole-4-carboxamide
• 别名: N-butyl-2-[(2,3-difluorophenoxy)methyl]-N-methyl-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): 2.848251
• LogD (pH = 7.4): 2.848251
• Log P: 2.848251
• 摩尔折射率: 79.9764 cm^3
• 极化性: 29.964336 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: 2.16
• LOG S: -3.06
• 极化表面积: 55.57 Å^2
• 可自由旋转的化学键: 5