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

• ChemBase编号: 780925
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: n12c3c(nc1ccc(c2)C)CNC(=O)CC3c1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)C1CC(=O)NCc2c1n1cc(C)ccc1n2
• InChI: InChI=1S/C20H21N3O3/c1-12-4-5-18-22-17-10-21-19(24)9-16(20(17)23(18)11-12)13-6-14(25-2)8-15(7-13)26-3/h4-8,11,16H,9-10H2,1-3H3,(H,21,24)
• InChIKey: WZXPYHRGHHTIII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-(3,5-dimethoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-(3,5-dimethoxyphenyl)-4-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-(3,5-dimethoxyphenyl)-8-methyl-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: 13.858547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0199822
• LogD (pH = 7.4): 1.5383171
• Log P: 1.5522484
• 摩尔折射率: 99.162 cm^3
• 极化性: 37.519463 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: 1.93
• LOG S: -3.41
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 3