2-(2,3-difluorophenoxymethyl)-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-1,3-oxazole-4-carboxamide

• ChemBase编号: 543186
• 分子式: C19H15F2N5O3
• 平均质量: 399.3509064
• 单一同位素质量: 399.11429581
• SMILES: c12n(cc(n1)CCNC(=O)c1nc(oc1)COc1c(c(F)ccc1)F)cccn2
• Canonical SMILES: O=C(c1coc(n1)COc1cccc(c1F)F)NCCc1cn2c(n1)nccc2
• InChI: InChI=1S/C19H15F2N5O3/c20-13-3-1-4-15(17(13)21)28-11-16-25-14(10-29-16)18(27)22-7-5-12-9-26-8-2-6-23-19(26)24-12/h1-4,6,8-10H,5,7,11H2,(H,22,27)
• InChIKey: GSWZDDXPSNWQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-difluorophenoxymethyl)-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(2,3-difluorophenoxymethyl)-N-(2-{imidazo[1,2-a]pyrimidin-2-yl}ethyl)-1,3-oxazole-4-carboxamide
• 别名: 2-[(2,3-difluorophenoxy)methyl]-N-(2-imidazo[1,2-a]pyrimidin-2-ylethyl)-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.212903
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1754407
• LogD (pH = 7.4): 1.1776487
• Log P: 1.1776829
• 摩尔折射率: 98.7275 cm^3
• 极化性: 36.167767 Å^3
• 极化表面积: 94.55 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: 7
• 质子供体: 1
• Log P: 1.35
• LOG S: -5.33
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 7