7-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

• ChemBase编号: 197869
• 分子式: C24H25N5O4
• 平均质量: 447.4864
• 单一同位素质量: 447.19065431
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C24H25N5O4/c1-4-26-23(30)16-14-17-22(27-20-7-5-6-11-28(20)24(17)31)29(21(16)25)12-10-15-8-9-18(32-2)19(13-15)33-3/h5-9,11,13-14,25H,4,10,12H2,1-3H3,(H,26,30)
• InChIKey: FRJRNCSBYHAGDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide
• IUPAC传统名: 7-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethyl-6-imino-2-oxo-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxamide

登记号

• PubChem SID: 164253779
• PubChem CID: 5177780

理论计算性质

• Acid pKa: 15.042896
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4577718
• LogD (pH = 7.4): 1.4852803
• Log P: 1.4856427
• 摩尔折射率: 146.5855 cm^3
• 极化性: 46.63179 Å^3
• 极化表面积: 107.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds