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

• ChemBase编号: 853461
• 分子式: C18H15F2N3O3
• 平均质量: 359.3268064
• 单一同位素质量: 359.1081478
• SMILES: c1(nc(oc1)COc1c(c(F)ccc1)F)C(=O)NCCc1cnccc1
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCCc1cccnc1
• InChI: InChI=1S/C18H15F2N3O3/c19-13-4-1-5-15(17(13)20)25-11-16-23-14(10-26-16)18(24)22-8-6-12-3-2-7-21-9-12/h1-5,7,9-10H,6,8,11H2,(H,22,24)
• InChIKey: RPIJTNJHMOJLPE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.213636
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0052466
• LogD (pH = 7.4): 2.0948265
• Log P: 2.096138
• 摩尔折射率: 88.4168 cm^3
• 极化性: 33.1264 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: 2.13
• LOG S: -4.85
• 极化表面积: 77.25 Å^2
• 可自由旋转的化学键: 7