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

• ChemBase编号: 227329
• 分子式: C21H21N3O5
• 平均质量: 395.40854
• 单一同位素质量: 395.14812079
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1c(cc(cc1)OC)OC)cc3)CCC2
• Canonical SMILES: COc1cc(OC)ccc1C(=O)Nc1ccc2c(c1)C(=O)N1CCCC1C(=O)N2
• InChI: InChI=1S/C21H21N3O5/c1-28-13-6-7-14(18(11-13)29-2)19(25)22-12-5-8-16-15(10-12)21(27)24-9-3-4-17(24)20(26)23-16/h5-8,10-11,17H,3-4,9H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: SORMTSCRRRQNPP-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}-2,4-dimethoxybenzamide
• 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}-2,4-dimethoxybenzamide

登记号

• PubChem SID: 164283239
• PubChem CID: 71754457

理论计算性质

• Acid pKa: 10.506594
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2545695
• LogD (pH = 7.4): 2.254251
• Log P: 2.2545736
• 摩尔折射率: 108.9799 cm^3
• 极化性: 39.810116 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 4
• 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