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

• ChemBase编号: 733574
• 分子式: C20H21N3O2
• 平均质量: 335.39964
• 单一同位素质量: 335.16337693
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C20H21N3O2/c1-12-9-17(25-3)13(2)8-14(12)15-10-19(24)21-11-16-20(15)23-7-5-4-6-18(23)22-16/h4-9,15H,10-11H2,1-3H3,(H,21,24)
• InChIKey: SMHFDCJCIOLABE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(4-methoxy-2,5-dimethylphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(4-methoxy-2,5-dimethylphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(4-methoxy-2,5-dimethylphenyl)-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: 14.100793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8673177
• LogD (pH = 7.4): 2.2161872
• Log P: 2.223341
• 摩尔折射率: 97.74 cm^3
• 极化性: 36.763176 Å^3
• 极化表面积: 55.63 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: 3
• 质子供体: 1
• Log P: 2.29
• LOG S: -3.6
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 2