N-(2H-1,3-benzodioxol-5-ylmethyl)-7-[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: 197626
• 分子式: C30H27N5O6
• 平均质量: 553.56528
• 单一同位素质量: 553.19613361
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc(ccc1OC)CCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H27N5O6/c1-38-22-8-6-18(13-24(22)39-2)10-12-35-27(31)20(15-21-28(35)33-26-5-3-4-11-34(26)30(21)37)29(36)32-16-19-7-9-23-25(14-19)41-17-40-23/h3-9,11,13-15,31H,10,12,16-17H2,1-2H3,(H,32,36)
• InChIKey: OECJYCWXTWXCHW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-7-[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-(2H-1,3-benzodioxol-5-ylmethyl)-7-[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: 164253536
• PubChem CID: 4298723

理论计算性质

• Acid pKa: 14.61278
• 质子受体: 9
• 质子供体: 2
• LogD (pH = 5.5): 2.4490724
• LogD (pH = 7.4): 2.4761844
• Log P: 2.4765413
• 摩尔折射率: 172.2164 cm^3
• 极化性: 56.861668 Å^3
• 极化表面积: 125.78 Å^2
• 可自由旋转的化学键: 8
• 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