1-(4-{10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 628305
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: c12c(N3CCN(C(=O)C)CC3)ncnc2COc2c(C1)cccc2
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ncnc2c1Cc1ccccc1OC2
• InChI: InChI=1S/C18H20N4O2/c1-13(23)21-6-8-22(9-7-21)18-15-10-14-4-2-3-5-17(14)24-11-16(15)19-12-20-18/h2-5,12H,6-11H2,1H3
• InChIKey: JSTJNBMRWZKVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3,5,7,12,14-hexaen-4-yl}piperazin-1-yl)ethanone
• 别名: 4-(4-acetylpiperazin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5870017
• LogD (pH = 7.4): 1.5929958
• Log P: 1.5930728
• 摩尔折射率: 92.0185 cm^3
• 极化性: 34.35378 Å^3
• 极化表面积: 58.56 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: 4
• 质子供体: 0
• Log P: 0.85
• LOG S: -3.4
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 1