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

• ChemBase编号: 635451
• 分子式: C20H17F2N3O2
• 平均质量: 369.3646864
• 单一同位素质量: 369.12888324
• SMILES: c12c(noc1CCN(C2)C(=O)CCc1cnccc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(no2)c1ccc(c(c1)F)F)CCc1cccnc1
• InChI: InChI=1S/C20H17F2N3O2/c21-16-5-4-14(10-17(16)22)20-15-12-25(9-7-18(15)27-24-20)19(26)6-3-13-2-1-8-23-11-13/h1-2,4-5,8,10-11H,3,6-7,9,12H2
• InChIKey: KVNYFAQYYMKEHV-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]-3-(pyridin-3-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]-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(3,4-difluorophenyl)-5-[3-(3-pyridinyl)propanoyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5250742
• LogD (pH = 7.4): 2.615664
• Log P: 2.616986
• 摩尔折射率: 95.9744 cm^3
• 极化性: 36.82841 Å^3
• 极化表面积: 59.23 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: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -4.27
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 4