methyl 4-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperazine-1-carboxylate

• ChemBase编号: 704962
• 分子式: C18H20N4O4
• 平均质量: 356.3758
• 单一同位素质量: 356.14845514
• SMILES: c1([nH]c(=O)c2c(n1)COc1c(C2)cccc1)N1CCN(C(=O)OC)CC1
• Canonical SMILES: COC(=O)N1CCN(CC1)c1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C18H20N4O4/c1-25-18(24)22-8-6-21(7-9-22)17-19-14-11-26-15-5-3-2-4-12(15)10-13(14)16(23)20-17/h2-5H,6-11H2,1H3,(H,19,20,23)
• InChIKey: YRUJKOMSXFKYDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperazine-1-carboxylate
• IUPAC传统名: methyl 4-{4-oxo-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(15),3(8),6,11,13-pentaen-6-yl}piperazine-1-carboxylate
• 别名: methyl 4-(4-oxo-3,4,5,11-tetrahydro[1]benzoxepino[3,4-d]pyrimidin-2-yl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 8.973503
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.91714185
• LogD (pH = 7.4): 0.9269855
• Log P: 0.93741935
• 摩尔折射率: 94.7805 cm^3
• 极化性: 35.71113 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.66
• 极化表面积: 87.76 Å^2
• 可自由旋转的化学键: 2