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

• ChemBase编号: 197697
• 分子式: C22H20N4O4
• 平均质量: 404.4186
• 单一同位素质量: 404.14845514
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1CCc1ccc(cc1)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc2c(n(c1=N)CCc1ccc(cc1)OC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C22H20N4O4/c1-29-15-8-6-14(7-9-15)10-12-26-19(23)16(22(28)30-2)13-17-20(26)24-18-5-3-4-11-25(18)21(17)27/h3-9,11,13,23H,10,12H2,1-2H3
• InChIKey: UIYFTMGDUUQMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-imino-7-[2-(4-methoxyphenyl)ethyl]-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]-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: 164253607
• PubChem CID: 5104290

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2445915
• LogD (pH = 7.4): 2.248944
• Log P: 2.2489998
• 摩尔折射率: 133.4239 cm^3
• 极化性: 41.8262 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