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

• ChemBase编号: 601023
• 分子式: C19H18ClN3O3
• 平均质量: 371.81752
• 单一同位素质量: 371.10366913
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C19H18ClN3O3/c1-25-14-7-6-11(17(20)19(14)26-2)12-9-16(24)21-10-13-18(12)23-8-4-3-5-15(23)22-13/h3-8,12H,9-10H2,1-2H3,(H,21,24)
• InChIKey: WRTGRCPFTOWAQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2-chloro-3,4-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-chloro-3,4-dimethoxyphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2-chloro-3,4-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: 13.112983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2870749
• LogD (pH = 7.4): 1.6357176
• Log P: 1.6428716
• 摩尔折射率: 98.9256 cm^3
• 极化性: 37.67975 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: 1.64
• LOG S: -3.31
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3