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

• ChemBase编号: 853464
• 分子式: C19H19N3O3
• 平均质量: 337.37246
• 单一同位素质量: 337.14264148
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H19N3O3/c1-24-15-7-5-6-12(19(15)25-2)13-10-17(23)20-11-14-18(13)22-9-4-3-8-16(22)21-14/h3-9,13H,10-11H2,1-2H3,(H,20,23)
• InChIKey: QGMZVEROWHJHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2,3-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2,3-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2,3-dimethoxyphenyl)-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

• Acid pKa: 13.801415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68325603
• LogD (pH = 7.4): 1.031686
• Log P: 1.038827
• 摩尔折射率: 94.1208 cm^3
• 极化性: 35.759987 Å^3
• 极化表面积: 64.86 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: 1
• Log P: 0.69
• LOG S: -2.25
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3