2-(2,3-difluorophenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 823703
• 分子式: C18H18F2N4O3
• 平均质量: 376.3573264
• 单一同位素质量: 376.1346969
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1c(nn(c1)C)C)C
• Canonical SMILES: Cn1nc(c(c1)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C)C
• InChI: InChI=1S/C18H18F2N4O3/c1-11-12(8-24(3)22-11)7-23(2)18(25)14-9-27-16(21-14)10-26-15-6-4-5-13(19)17(15)20/h4-6,8-9H,7,10H2,1-3H3
• InChIKey: WLIGWPJWYPDVGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-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): 1.8073499
• LogD (pH = 7.4): 1.8080466
• Log P: 1.8080555
• 摩尔折射率: 104.2103 cm^3
• 极化性: 34.404858 Å^3
• 极化表面积: 73.39 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: 6
• 质子供体: 0
• Log P: 1.1
• LOG S: -4.25
• 极化表面积: 73.39 Å^2
• 可自由旋转的化学键: 6