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

• ChemBase编号: 702639
• 分子式: C17H15F2N3O3S
• 平均质量: 379.3811064
• 单一同位素质量: 379.0802188
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NC(c1nc(sc1)C)C
• Canonical SMILES: Cc1scc(n1)C(NC(=O)c1coc(n1)COc1cccc(c1F)F)C
• InChI: InChI=1S/C17H15F2N3O3S/c1-9(13-8-26-10(2)21-13)20-17(23)12-6-25-15(22-12)7-24-14-5-3-4-11(18)16(14)19/h3-6,8-9H,7H2,1-2H3,(H,20,23)
• InChIKey: IKKIJOREWHOMBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.150702
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4563868
• LogD (pH = 7.4): 2.4572253
• Log P: 2.4572427
• 摩尔折射率: 89.4395 cm^3
• 极化性: 33.674603 Å^3
• 极化表面积: 77.25 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: 1
• Log P: 2.65
• LOG S: -5.27
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6