N-(2,5-dimethoxyphenyl)-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-9-yl]acetamide

• ChemBase编号: 218878
• 分子式: C22H23N3O6
• 平均质量: 425.43452
• 单一同位素质量: 425.15868547
• SMILES: N12C(=O)c3c(N(C(=O)[C@@H]1C[C@@H](C2)O)CC(=O)Nc1cc(ccc1OC)OC)cccc3
• Canonical SMILES: COc1ccc(c(c1)NC(=O)CN1C(=O)[C@@H]2C[C@@H](CN2C(=O)c2c1cccc2)O)OC
• InChI: InChI=1S/C22H23N3O6/c1-30-14-7-8-19(31-2)16(10-14)23-20(27)12-25-17-6-4-3-5-15(17)21(28)24-11-13(26)9-18(24)22(25)29/h3-8,10,13,18,26H,9,11-12H2,1-2H3,(H,23,27)/t13-,18-/m0/s1
• InChIKey: LTMHMEWIUFQEGY-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,5-dimethoxyphenyl)-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide
• IUPAC传统名: N-(2,5-dimethoxyphenyl)-2-[(5S,7S)-5-hydroxy-2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-9-yl]acetamide

登记号

• PubChem SID: 164274788
• PubChem CID: 16408821

理论计算性质

• Acid pKa: 11.630643
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.14134209
• LogD (pH = 7.4): 0.14131793
• Log P: 0.14134252
• 摩尔折射率: 112.2421 cm^3
• 极化性: 42.32362 Å^3
• 极化表面积: 108.41 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