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

• ChemBase编号: 198254
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCCOC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc2c(n(c1=N)CCCOC(C)C)nc1n(c2=O)cccc1
• InChI: InChI=1S/C20H24N4O4/c1-4-27-20(26)14-12-15-18(22-16-8-5-6-9-23(16)19(15)25)24(17(14)21)10-7-11-28-13(2)3/h5-6,8-9,12-13,21H,4,7,10-11H2,1-3H3
• InChIKey: DFZGXZGPZHGSSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-imino-2-oxo-7-[3-(propan-2-yloxy)propyl]-1,7,9-triazatricyclo[8.4.0.0^3,^8]tetradeca-3(8),4,9,11,13-pentaene-5-carboxylate
• IUPAC传统名: ethyl 6-imino-7-(3-isopropoxypropyl)-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: 164254164
• PubChem CID: 3707297

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.5318555
• LogD (pH = 7.4): 1.5366505
• Log P: 1.536712
• 摩尔折射率: 127.418 cm^3
• 极化性: 39.705883 Å^3
• 极化表面积: 95.29 Å^2
• 可自由旋转的化学键: 8
• 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