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

• ChemBase编号: 199774
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COCCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(cc1)OC
• InChI: InChI=1S/C25H27N5O4/c1-33-15-5-14-30-22(26)19(24(31)27-12-11-17-7-9-18(34-2)10-8-17)16-20-23(30)28-21-6-3-4-13-29(21)25(20)32/h3-4,6-10,13,16,26H,5,11-12,14-15H2,1-2H3,(H,27,31)
• InChIKey: AYKKIQZLVROKPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-methoxypropyl)-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: 6-imino-N-[2-(4-methoxyphenyl)ethyl]-7-(3-methoxypropyl)-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: 164255684
• PubChem CID: 3836003

理论计算性质

• Acid pKa: 15.21873
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.2686344
• LogD (pH = 7.4): 1.2990876
• Log P: 1.2994902
• 摩尔折射率: 151.2826 cm^3
• 极化性: 48.55873 Å^3
• 极化表面积: 107.32 Å^2
• 可自由旋转的化学键: 9
• 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