6-(4-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase编号: 554563
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: c12c(nc3n1CCCC3)C(CC(=O)N2)c1ccc(cc1)O
• Canonical SMILES: O=C1CC(c2ccc(cc2)O)c2c(N1)n1CCCCc1n2
• InChI: InChI=1S/C16H17N3O2/c20-11-6-4-10(5-7-11)12-9-14(21)18-16-15(12)17-13-3-1-2-8-19(13)16/h4-7,12,20H,1-3,8-9H2,(H,18,21)
• InChIKey: JHWJDXBAUMQGKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC传统名: 6-(4-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• 别名: 4-(4-hydroxyphenyl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.495641
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3165567
• LogD (pH = 7.4): 1.7395849
• Log P: 1.7528932
• 摩尔折射率: 79.4543 cm^3
• 极化性: 29.819427 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.18
• LOG S: -1.69
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 1