11-[(benzyloxy)methyl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 728731
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c1(=O)[nH]c2c([nH]1)cc1nc([nH]c1c2)COCc1ccccc1
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)COCc1ccccc1
• InChI: InChI=1S/C16H14N4O2/c21-16-19-13-6-11-12(7-14(13)20-16)18-15(17-11)9-22-8-10-4-2-1-3-5-10/h1-7H,8-9H2,(H,17,18)(H2,19,20,21)
• InChIKey: APRLCYDQUFMZKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[(benzyloxy)methyl]-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-[(benzyloxy)methyl]-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-[(benzyloxy)methyl]-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.992555
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1040382
• LogD (pH = 7.4): 2.104973
• Log P: 2.105084
• 摩尔折射率: 84.412 cm^3
• 极化性: 32.035637 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: 2.16
• LOG S: -3.19
• 极化表面积: 86.56 Å^2
• 可自由旋转的化学键: 4