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

• ChemBase编号: 541492
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1c(ccc(c1C)OC)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C20H21N3O3/c1-12-16(25-2)8-7-13(20(12)26-3)14-10-18(24)21-11-15-19(14)23-9-5-4-6-17(23)22-15/h4-9,14H,10-11H2,1-3H3,(H,21,24)
• InChIKey: GVAITUFEXYOYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(2,4-dimethoxy-3-methylphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(2,4-dimethoxy-3-methylphenyl)-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(2,4-dimethoxy-3-methylphenyl)-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: 13.884291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1966702
• LogD (pH = 7.4): 1.5451075
• Log P: 1.5522484
• 摩尔折射率: 99.162 cm^3
• 极化性: 37.523083 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: 1.53
• LOG S: -3.07
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3