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

• ChemBase编号: 551076
• 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)NCCc1ccncc1
• Canonical SMILES: Fc1ccc(c(c1)F)OCc1onc(c1)C(=O)NCCc1ccncc1
• InChI: InChI=1S/C18H15F2N3O3/c19-13-1-2-17(15(20)9-13)25-11-14-10-16(23-26-14)18(24)22-8-5-12-3-6-21-7-4-12/h1-4,6-7,9-10H,5,8,11H2,(H,22,24)
• InChIKey: OXDODRRYTVQCOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1765375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2493315
• LogD (pH = 7.4): 2.363884
• Log P: 2.3656266
• 摩尔折射率: 89.6999 cm^3
• 极化性: 33.13214 Å^3
• 极化表面积: 77.25 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: 5
• 质子供体: 1
• Log P: 2.21
• LOG S: -5.3
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7