11-[2-(prop-2-en-1-yloxy)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 662936
• 分子式: C17H14N4O2
• 平均质量: 306.31866
• 单一同位素质量: 306.11167571
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C17H14N4O2/c1-2-7-23-15-6-4-3-5-10(15)16-18-11-8-13-14(9-12(11)19-16)21-17(22)20-13/h2-6,8-9H,1,7H2,(H,18,19)(H2,20,21,22)
• InChIKey: VZEFFXQKSOAIPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[2-(prop-2-en-1-yloxy)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-[2-(prop-2-en-1-yloxy)phenyl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-[2-(allyloxy)phenyl]-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.980202
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.0287411
• LogD (pH = 7.4): 3.0298998
• Log P: 3.0300164
• 摩尔折射率: 99.6328 cm^3
• 极化性: 34.31176 Å^3
• 极化表面积: 79.04 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: 3
• 质子供体: 3
• Log P: 3.34
• LOG S: -5.4
• 极化表面积: 86.56 Å^2
• 可自由旋转的化学键: 4