N,7-bis[2-(3,4-dimethoxyphenyl)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: 196013
• 分子式: C32H33N5O6
• 平均质量: 583.63432
• 单一同位素质量: 583.2430838
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCNC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C32H33N5O6/c1-40-24-10-8-20(17-26(24)42-3)12-14-34-31(38)22-19-23-30(35-28-7-5-6-15-36(28)32(23)39)37(29(22)33)16-13-21-9-11-25(41-2)27(18-21)43-4/h5-11,15,17-19,33H,12-14,16H2,1-4H3,(H,34,38)
• InChIKey: QWABJQQGMVYILF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,7-bis[2-(3,4-dimethoxyphenyl)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: N,7-bis[2-(3,4-dimethoxyphenyl)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: 164251923
• PubChem CID: 1425297

理论计算性质

• Acid pKa: 14.934611
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 2.798814
• LogD (pH = 7.4): 2.8262649
• Log P: 2.8266265
• 摩尔折射率: 184.1309 cm^3
• 极化性: 61.261364 Å^3
• 极化表面积: 125.78 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds