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

• ChemBase编号: 737875
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: c12c(nc3n1CCCC3)C(c1cc(c(cc1)OC)O)CC(=O)N2
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C17H19N3O3/c1-23-13-6-5-10(8-12(13)21)11-9-15(22)19-17-16(11)18-14-4-2-3-7-20(14)17/h5-6,8,11,21H,2-4,7,9H2,1H3,(H,19,22)
• InChIKey: ZBZFMOJEZKEAOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-hydroxy-4-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC传统名: 6-(3-hydroxy-4-methoxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• 别名: 4-(3-hydroxy-4-methoxyphenyl)-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: 9.870303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1589282
• LogD (pH = 7.4): 1.5839065
• Log P: 1.5952219
• 摩尔折射率: 85.9175 cm^3
• 极化性: 32.355537 Å^3
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.88
• LOG S: -2.24
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 2