2-(2,3-difluorophenoxymethyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide

• ChemBase编号: 777376
• 分子式: C20H19F2N3O3
• 平均质量: 387.3799664
• 单一同位素质量: 387.13944792
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1nc(cc(c1)C)C)C
• Canonical SMILES: Cc1cc(nc(c1)C)CN(C(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C20H19F2N3O3/c1-12-7-13(2)23-14(8-12)9-25(3)20(26)16-10-28-18(24-16)11-27-17-6-4-5-15(21)19(17)22/h4-8,10H,9,11H2,1-3H3
• InChIKey: CQNPBEUKMQUWFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-[(4,6-dimethylpyridin-2-yl)methyl]-N-methyl-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-[(4,6-dimethylpyridin-2-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): 2.4004335
• LogD (pH = 7.4): 2.7503932
• Log P: 2.7574162
• 摩尔折射率: 97.669 cm^3
• 极化性: 36.623714 Å^3
• 极化表面积: 68.46 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: 0.85
• LOG S: -1.45
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6