2-(2,3-difluorophenoxymethyl)-N-[1-(methoxymethyl)cyclopropyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 492109
• 分子式: C17H18F2N2O4
• 平均质量: 352.3326264
• 单一同位素质量: 352.12346351
• SMILES: c1(C(=O)N(C2(CC2)COC)C)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: COCC1(CC1)N(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C17H18F2N2O4/c1-21(17(6-7-17)10-23-2)16(22)12-8-25-14(20-12)9-24-13-5-3-4-11(18)15(13)19/h3-5,8H,6-7,9-10H2,1-2H3
• InChIKey: SMEBUMCWVFOMNE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8667098
• LogD (pH = 7.4): 1.8667098
• Log P: 1.8667098
• 摩尔折射率: 84.2471 cm^3
• 极化性: 31.838785 Å^3
• 极化表面积: 64.8 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: 5
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.79
• 极化表面积: 64.8 Å^2
• 可自由旋转的化学键: 7