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

• ChemBase编号: 202183
• 分子式: C25H27N5O5
• 平均质量: 477.51238
• 单一同位素质量: 477.20121899
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCOC)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCCc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C25H27N5O5/c1-33-13-12-30-22(26)17(15-18-23(30)28-21-6-4-5-11-29(21)25(18)32)24(31)27-10-9-16-7-8-19(34-2)20(14-16)35-3/h4-8,11,14-15,26H,9-10,12-13H2,1-3H3,(H,27,31)
• InChIKey: RWTCQGSNSNYVPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-(2-methoxyethyl)-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: N-[2-(3,4-dimethoxyphenyl)ethyl]-6-imino-7-(2-methoxyethyl)-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: 164258093
• PubChem CID: 3677599

理论计算性质

• Acid pKa: 15.074529
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 1.0722495
• LogD (pH = 7.4): 1.0817369
• Log P: 1.0818592
• 摩尔折射率: 152.8804 cm^3
• 极化性: 49.257767 Å^3
• 极化表面积: 116.55 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