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

• ChemBase编号: 202047
• 分子式: C23H23N5O4
• 平均质量: 433.45982
• 单一同位素质量: 433.17500424
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CCOC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COCCn1c(=N)c(cc2c1nc1ccccn1c2=O)C(=O)NCc1ccc(cc1)OC
• InChI: InChI=1S/C23H23N5O4/c1-31-12-11-28-20(24)17(22(29)25-14-15-6-8-16(32-2)9-7-15)13-18-21(28)26-19-5-3-4-10-27(19)23(18)30/h3-10,13,24H,11-12,14H2,1-2H3,(H,25,29)
• InChIKey: IWNZAKXOBVSVLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-imino-7-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-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-7-(2-methoxyethyl)-N-[(4-methoxyphenyl)methyl]-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: 164257957
• PubChem CID: 4323269

理论计算性质

• Acid pKa: 14.969968
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.94136167
• LogD (pH = 7.4): 0.95074826
• Log P: 0.95086926
• 摩尔折射率: 141.6622 cm^3
• 极化性: 44.88292 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