14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 369408
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C18H17N3O3/c1-24-15-6-5-11(8-14(15)22)12-9-17(23)19-10-13-18(12)21-7-3-2-4-16(21)20-13/h2-8,12,22H,9-10H2,1H3,(H,19,23)
• InChIKey: PTEDAQLVAOPBBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(3-hydroxy-4-methoxyphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3-hydroxy-4-methoxyphenyl)-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• 摩尔折射率: 89.6385 cm^3
• 极化性: 33.850876 Å^3
• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 9.871316
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.53684646
• LogD (pH = 7.4): 0.8843217
• Log P: 0.8929329

Provided by Chembridge

• 极化表面积: 75.86 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 2
• Log P: 0.61
• LOG S: -2.08