1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one

• ChemBase编号: 516851
• 分子式: C18H17F2N5O2
• 平均质量: 373.3566864
• 单一同位素质量: 373.13503125
• SMILES: c12c(noc2CCN(C(=O)C(Cn2ncnc2)C)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(C(Cn1cncn1)C)N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O2/c1-11(7-25-10-21-9-22-25)18(26)24-5-4-16-13(8-24)17(23-27-16)12-2-3-14(19)15(20)6-12/h2-3,6,9-11H,4-5,7-8H2,1H3
• InChIKey: WBCWFARAIHDRKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,4-difluorophenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1H-1,2,4-triazol-1-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,4-difluorophenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[2-methyl-3-(1H-1,2,4-triazol-1-yl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7514223
• LogD (pH = 7.4): 1.7516613
• Log P: 1.7516643
• 摩尔折射率: 105.6587 cm^3
• 极化性: 35.577682 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.37
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4