5-(2,4-difluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 523943
• 分子式: C18H15F2N3O3
• 平均质量: 359.3268064
• 单一同位素质量: 359.1081478
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)NCc1nc(ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCc1cccc(n1)C
• InChI: InChI=1S/C18H15F2N3O3/c1-11-3-2-4-13(22-11)9-21-18(24)16-8-14(26-23-16)10-25-17-6-5-12(19)7-15(17)20/h2-8H,9-10H2,1H3,(H,21,24)
• InChIKey: KPHPEUYUQJOGHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-N-[(6-methylpyridin-2-yl)methyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(2,4-difluorophenoxy)methyl]-N-[(6-methyl-2-pyridinyl)methyl]-3-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 12.046137
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.203464
• LogD (pH = 7.4): 2.2885947
• Log P: 2.2898076
• 摩尔折射率: 89.0142 cm^3
• 极化性: 33.060295 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: 2.58
• LOG S: -5.64
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 6