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

• ChemBase编号: 198699
• 分子式: C25H27N5O4
• 平均质量: 461.51298
• 单一同位素质量: 461.20630437
• SMILES: c12c(c(=O)n3c(n2)cccc3)cc(c(=N)n1C(C)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cc3c(n(c2=N)C(C)C)nc2n(c3=O)cccc2)ccc1OC
• InChI: InChI=1S/C25H27N5O4/c1-15(2)30-22(26)17(14-18-23(30)28-21-7-5-6-12-29(21)25(18)32)24(31)27-11-10-16-8-9-19(33-3)20(13-16)34-4/h5-9,12-15,26H,10-11H2,1-4H3,(H,27,31)
• InChIKey: AFDNNUCOZQKBPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-2-oxo-7-(propan-2-yl)-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-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-isopropyl-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: 164254609
• PubChem CID: 3843748

理论计算性质

• Acid pKa: 15.136511
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.879313
• LogD (pH = 7.4): 1.9019216
• Log P: 1.9022176
• 摩尔折射率: 151.0043 cm^3
• 极化性: 48.543934 Å^3
• 极化表面积: 107.32 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