N-{2,8-dioxo-3,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl}-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide

• ChemBase编号: 228114
• 分子式: C22H21N3O6
• 平均质量: 423.41864
• 单一同位素质量: 423.14303541
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1cc4c(c(c1)OC)OCCO4)cc3)CCC2
• Canonical SMILES: COc1cc(cc2c1OCCO2)C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C22H21N3O6/c1-29-17-9-12(10-18-19(17)31-8-7-30-18)20(26)23-13-4-5-15-14(11-13)22(28)25-6-2-3-16(25)21(27)24-15/h4-5,9-11,16H,2-3,6-8H2,1H3,(H,23,26)(H,24,27)
• InChIKey: PUFXBRBUNLMIIP-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}-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-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}-8-methoxy-2,3-dihydro-1,4-benzodioxine-6-carboxamide

登记号

• PubChem SID: 164284024
• PubChem CID: 71755231

理论计算性质

• Acid pKa: 10.652982
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9253745
• LogD (pH = 7.4): 1.925147
• Log P: 1.9253775
• 摩尔折射率: 113.4741 cm^3
• 极化性: 41.642002 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