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

• ChemBase编号: 196016
• 分子式: C23H22N4O4
• 平均质量: 418.44518
• 单一同位素质量: 418.1641052
• SMILES: c12c(c(=O)n3c(n2)c(ccc3)C)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1C
• InChI: InChI=1S/C23H22N4O4/c1-14-5-4-11-27-20(14)25-21-18(22(27)28)13-17(23(29)31-3)19(24)26(21)12-10-15-6-8-16(30-2)9-7-15/h4-9,11,13,24H,10,12H2,1-3H3
• InChIKey: KSXXSHRMPPXMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-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 6-imino-7-[2-(4-methoxyphenyl)ethyl]-11-methyl-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: 164251926
• PubChem CID: 3575837

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6402013
• LogD (pH = 7.4): 2.6444955
• Log P: 2.6445503
• 摩尔折射率: 137.781 cm^3
• 极化性: 43.66307 Å^3
• 极化表面积: 95.29 Å^2
• 可自由旋转的化学键: 6
• 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