methyl 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-carboxylate

• ChemBase编号: 197326
• 分子式: C23H22N4O5
• 平均质量: 434.44458
• 单一同位素质量: 434.15901982
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1cc(c(cc1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)CCc1ccc(c(c1)OC)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C23H22N4O5/c1-30-17-8-7-14(12-18(17)31-2)9-11-27-20(24)15(23(29)32-3)13-16-21(27)25-19-6-4-5-10-26(19)22(16)28/h4-8,10,12-13,24H,9,11H2,1-3H3
• InChIKey: SQJUIDLHECTVEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 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-carboxylate
• IUPAC传统名: methyl 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-carboxylate

登记号

• PubChem SID: 164253236
• PubChem CID: 3779149

理论计算性质

• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0869112
• LogD (pH = 7.4): 2.0912728
• Log P: 2.0913286
• 摩尔折射率: 139.8871 cm^3
• 极化性: 44.363907 Å^3
• 极化表面积: 104.52 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