4-(4,4-difluoropiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 844291
• 分子式: C17H17F2N3O
• 平均质量: 317.3331864
• 单一同位素质量: 317.13396862
• SMILES: c12c(N3CCC(CC3)(F)F)ncnc2COc2c(C1)cccc2
• Canonical SMILES: FC1(F)CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C17H17F2N3O/c18-17(19)5-7-22(8-6-17)16-13-9-12-3-1-2-4-15(12)23-10-14(13)20-11-21-16/h1-4,11H,5-10H2
• InChIKey: GMUJSDRCSVNBNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• IUPAC传统名: 4-(4,4-difluoropiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaene
• 别名: 4-(4,4-difluoropiperidin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5824404
• LogD (pH = 7.4): 3.5887024
• Log P: 3.5887828
• 摩尔折射率: 83.2998 cm^3
• 极化性: 30.754581 Å^3
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -4.37
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1