6-(4,4-difluoropiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one

• ChemBase编号: 405451
• 分子式: C17H17F2N3O2
• 平均质量: 333.3325864
• 单一同位素质量: 333.12888324
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCC(CC1)(F)F
• Canonical SMILES: O=c1[nH]c(nc2c1Cc1ccccc1OC2)N1CCC(CC1)(F)F
• InChI: InChI=1S/C17H17F2N3O2/c18-17(19)5-7-22(8-6-17)16-20-13-10-24-14-4-2-1-3-11(14)9-12(13)15(23)21-16/h1-4H,5-10H2,(H,20,21,23)
• InChIKey: XIMUKERYFYBNTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4,4-difluoropiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• IUPAC传统名: 6-(4,4-difluoropiperidin-1-yl)-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-4-one
• 别名: 2-(4,4-difluoropiperidin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.477551
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2851562
• LogD (pH = 7.4): 2.282479
• Log P: 2.3138382
• 摩尔折射率: 84.4382 cm^3
• 极化性: 31.419514 Å^3
• 极化表面积: 53.93 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: 1
• Log P: 2.06
• LOG S: -3.39
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 1