6-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one

• ChemBase编号: 414820
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c12c(=O)[nH]c(nc1COc1c(C2)cccc1)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCNc1nc2COc3c(Cc2c(=O)[nH]1)cccc3
• InChI: InChI=1S/C16H16N6O3/c23-14-10-7-9-3-1-2-4-12(9)25-8-11(10)18-15(20-14)17-6-5-13-19-16(24)22-21-13/h1-4H,5-8H2,(H2,17,18,20,23)(H2,19,21,22,24)
• InChIKey: KHTLPXSHAPYBKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• IUPAC传统名: 6-{[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]amino}-10-oxa-5,7-diazatricyclo[9.4.0.0^3,^8]pentadeca-1(11),3(8),6,12,14-pentaen-4-one
• 别名: 2-{[2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]amino}-5,11-dihydro[1]benzoxepino[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 8.427046
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.3287332
• LogD (pH = 7.4): 0.32394528
• Log P: 0.3606216
• 摩尔折射率: 88.8468 cm^3
• 极化性: 33.2235 Å^3
• 极化表面积: 116.21 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.07
• LOG S: -2.93
• 极化表面积: 128.55 Å^2
• 可自由旋转的化学键: 4