5-(3,4-difluorophenoxymethyl)-N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide

• ChemBase编号: 785872
• 分子式: C18H15F2N3O4
• 平均质量: 375.3262064
• 单一同位素质量: 375.10306242
• SMILES: c1(noc(c1)COc1cc(c(cc1)F)F)C(=O)NC(c1cnccc1)CO
• Canonical SMILES: OCC(c1cccnc1)NC(=O)c1noc(c1)COc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H15F2N3O4/c19-14-4-3-12(6-15(14)20)26-10-13-7-16(23-27-13)18(25)22-17(9-24)11-2-1-5-21-8-11/h1-8,17,24H,9-10H2,(H,22,25)
• InChIKey: LEPQLMDUCBPGMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-difluorophenoxymethyl)-N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• IUPAC传统名: 5-(3,4-difluorophenoxymethyl)-N-[2-hydroxy-1-(pyridin-3-yl)ethyl]-1,2-oxazole-3-carboxamide
• 别名: 5-[(3,4-difluorophenoxy)methyl]-N-(2-hydroxy-1-pyridin-3-ylethyl)isoxazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.192866
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3799399
• LogD (pH = 7.4): 1.4457003
• Log P: 1.4466305
• 摩尔折射率: 90.9074 cm^3
• 极化性: 33.816692 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.51
• LOG S: -1.07
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 7