11-[2-(prop-2-yn-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: 785148
• 分子式: C17H12N4O2
• 平均质量: 304.30278
• 单一同位素质量: 304.09602564
• 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/C17H12N4O2/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/h1,3-6,8-9H,7H2,(H,18,19)(H2,20,21,22)
• InChIKey: MBRMBNCUBUPCMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[2-(prop-2-yn-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-yn-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-(prop-2-yn-1-yloxy)phenyl]-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.975647
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.525582
• LogD (pH = 7.4): 2.5267322
• Log P: 2.5268495
• 摩尔折射率: 98.0503 cm^3
• 极化性: 33.448807 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 3.17
• LOG S: -5.24
• 极化表面积: 86.56 Å^2
• 可自由旋转的化学键: 4