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

• ChemBase编号: 727131
• 分子式: C19H17F2N3O3
• 平均质量: 373.3533864
• 单一同位素质量: 373.12379786
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)N(Cc1c(cncc1)C)C
• Canonical SMILES: O=C(N(Cc1ccncc1C)C)c1coc(n1)COc1cccc(c1F)F
• InChI: InChI=1S/C19H17F2N3O3/c1-12-8-22-7-6-13(12)9-24(2)19(25)15-10-27-17(23-15)11-26-16-5-3-4-14(20)18(16)21/h3-8,10H,9,11H2,1-2H3
• InChIKey: AOPDBBBJBBBVCW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-methyl-N-[(3-methylpyridin-4-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-methyl-N-[(3-methyl-4-pyridinyl)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): 2.2689805
• LogD (pH = 7.4): 2.539218
• Log P: 2.5445743
• 摩尔折射率: 93.5997 cm^3
• 极化性: 34.8736 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: 1.71
• LOG S: -3.63
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 6