6-(4-acetylpiperazin-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: 574846
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H20N4O3/c1-12(23)21-6-8-22(9-7-21)18-19-15-11-25-16-5-3-2-4-13(16)10-14(15)17(24)20-18/h2-5H,6-11H2,1H3,(H,19,20,24)
• InChIKey: BSQBQLNDBAAVBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-acetylpiperazin-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-acetylpiperazin-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-acetylpiperazin-1-yl)-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.973533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.29404348
• LogD (pH = 7.4): 0.30763468
• Log P: 0.31812823
• 摩尔折射率: 93.1569 cm^3
• 极化性: 34.98641 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 0.91
• LOG S: -2.46
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 1