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

• ChemBase编号: 390089
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c12c(nc3n1CCCC3)C(c1c(c(OCC)ccc1)O)CC(=O)N2
• Canonical SMILES: CCOc1cccc(c1O)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C18H21N3O3/c1-2-24-13-7-5-6-11(17(13)23)12-10-15(22)20-18-16(12)19-14-8-3-4-9-21(14)18/h5-7,12,23H,2-4,8-10H2,1H3,(H,20,22)
• InChIKey: VQYIHVMXZPNDJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(3-ethoxy-2-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC传统名: 6-(3-ethoxy-2-hydroxyphenyl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• 别名: 4-(3-ethoxy-2-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: 9.720627
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5168298
• LogD (pH = 7.4): 1.9401538
• Log P: 1.9520298
• 摩尔折射率: 90.6661 cm^3
• 极化性: 34.190998 Å^3
• 极化表面积: 76.38 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: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.79
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 3