2-(2,3-difluorophenoxymethyl)-N-methyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 495916
• 分子式: C17H16F2N4O4
• 平均质量: 378.3301464
• 单一同位素质量: 378.11396145
• SMILES: c1(C(=O)N(C(c2nc(no2)C)C)C)nc(oc1)COc1c(c(F)ccc1)F
• Canonical SMILES: Cc1noc(n1)C(N(C(=O)c1coc(n1)COc1cccc(c1F)F)C)C
• InChI: InChI=1S/C17H16F2N4O4/c1-9(16-20-10(2)22-27-16)23(3)17(24)12-7-26-14(21-12)8-25-13-6-4-5-11(18)15(13)19/h4-7,9H,8H2,1-3H3
• InChIKey: WMJRBXCBLHSJPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3485434
• LogD (pH = 7.4): 2.3485434
• Log P: 2.3485434
• 摩尔折射率: 89.7768 cm^3
• 极化性: 32.930706 Å^3
• 极化表面积: 94.49 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: 7
• 质子供体: 0
• Log P: -0.31
• LOG S: -3.0
• 极化表面积: 94.49 Å^2
• 可自由旋转的化学键: 6