ethyl 6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylate

• ChemBase编号: 196756
• 分子式: C23H22N2O5
• 平均质量: 406.43118
• 单一同位素质量: 406.15287181
• SMILES: N12C(=O)c3c(C1c1c(CC2C(=O)OCC)c2c([nH]1)cccc2)ccc(c3OC)OC
• Canonical SMILES: CCOC(=O)C1Cc2c(C3N1C(=O)c1c3ccc(c1OC)OC)[nH]c1c2cccc1
• InChI: InChI=1S/C23H22N2O5/c1-4-30-23(27)16-11-14-12-7-5-6-8-15(12)24-19(14)20-13-9-10-17(28-2)21(29-3)18(13)22(26)25(16)20/h5-10,16,20,24H,4,11H2,1-3H3
• InChIKey: GCGONUUWQBSKDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylate
• IUPAC传统名: ethyl 6,7-dimethoxy-9-oxo-10,20-diazapentacyclo[11.7.0.0^2,^1^0.0^3,^8.0^1^4,^1^9]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxylate

登记号

• PubChem SID: 164252666
• PubChem CID: 5133754

理论计算性质

• Acid pKa: 14.105135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7426565
• LogD (pH = 7.4): 2.7426565
• Log P: 2.7426565
• 摩尔折射率: 110.3148 cm^3
• 极化性: 43.341667 Å^3
• 极化表面积: 80.86 Å^2
• 可自由旋转的化学键: 5
• 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