4-(4,4-difluoropiperidin-1-yl)-6-methyl-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaene

• ChemBase编号: 658061
• 分子式: C18H19F2N3O
• 平均质量: 331.3597664
• 单一同位素质量: 331.14961868
• SMILES: c12c(nc(nc1COc1c(C2)cccc1)C)N1CCC(CC1)(F)F
• Canonical SMILES: Cc1nc(N2CCC(CC2)(F)F)c2c(n1)COc1c(C2)cccc1
• InChI: InChI=1S/C18H19F2N3O/c1-12-21-15-11-24-16-5-3-2-4-13(16)10-14(15)17(22-12)23-8-6-18(19,20)7-9-23/h2-5H,6-11H2,1H3
• InChIKey: TTXITKMGUPAJCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4,4-difluoropiperidin-1-yl)-6-methyl-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)-6-methyl-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)-2-methyl-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): 3.9871554
• LogD (pH = 7.4): 4.0465183
• Log P: 4.0473304
• 摩尔折射率: 87.9242 cm^3
• 极化性: 32.50931 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: 2.32
• LOG S: -4.71
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1