N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

• ChemBase编号: 227728
• 分子式: C23H23N3O6
• 平均质量: 437.44522
• 单一同位素质量: 437.15868547
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1cc4c(c(c1)OC)OCCCO4)cc3)CCC2
• Canonical SMILES: COc1cc(cc2c1OCCCO2)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C23H23N3O6/c1-30-18-10-13(11-19-20(18)32-9-3-8-31-19)21(27)24-14-5-6-16-15(12-14)23(29)26-7-2-4-17(26)22(28)25-16/h5-6,10-12,17H,2-4,7-9H2,1H3,(H,24,27)(H,25,28)
• InChIKey: DVRYPIWFXPKVOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
• IUPAC传统名: N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),11,13-trien-13-yl}-9-methoxy-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

登记号

• PubChem SID: 164283638
• PubChem CID: 71754849

理论计算性质

• Acid pKa: 10.65598
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9853343
• LogD (pH = 7.4): 1.9851084
• Log P: 1.9853371
• 摩尔折射率: 118.3395 cm^3
• 极化性: 43.47188 Å^3
• 极化表面积: 106.2 Å^2
• 可自由旋转的化学键: 3
• 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