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

• ChemBase编号: 198922
• 分子式: C23H23N5O3
• 平均质量: 417.46042
• 单一同位素质量: 417.18008962
• SMILES: c12c(c(=O)n3c(n1)cccc3)cc(c(=N)n2CC)C(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)c1cc2c(n(c1=N)CC)nc1n(c2=O)cccc1
• InChI: InChI=1S/C23H23N5O3/c1-3-27-20(24)17(22(29)25-12-11-15-7-9-16(31-2)10-8-15)14-18-21(27)26-19-6-4-5-13-28(19)23(18)30/h4-10,13-14,24H,3,11-12H2,1-2H3,(H,25,29)
• InChIKey: JVARBOHZBZCILE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-ethyl-6-imino-N-[2-(4-methoxyphenyl)ethyl]-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: 7-ethyl-6-imino-N-[2-(4-methoxyphenyl)ethyl]-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: 164254832
• PubChem CID: 3850776

理论计算性质

• Acid pKa: 15.211064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.603236
• LogD (pH = 7.4): 1.6427854
• Log P: 1.6433139
• 摩尔折射率: 140.1223 cm^3
• 极化性: 44.174625 Å^3
• 极化表面积: 98.09 Å^2
• 可自由旋转的化学键: 6
• 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