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

• ChemBase编号: 648565
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(noc(c1)COc1c(F)cccc1F)C(=O)N(CC1(COC1)C)C
• Canonical SMILES: CN(C(=O)c1noc(c1)COc1c(F)cccc1F)CC1(C)COC1
• InChI: InChI=1S/C17H18F2N2O4/c1-17(9-23-10-17)8-21(2)16(22)14-6-11(25-20-14)7-24-15-12(18)4-3-5-13(15)19/h3-6H,7-10H2,1-2H3
• InChIKey: LDSBKQBSDOWXCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0163062
• LogD (pH = 7.4): 2.0163062
• Log P: 2.0163062
• 摩尔折射率: 85.5675 cm^3
• 极化性: 31.845179 Å^3
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.01
• LOG S: -3.09
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 6