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

• ChemBase编号: 228023
• 分子式: C20H17N3O5
• 平均质量: 379.36608
• 单一同位素质量: 379.11682066
• SMILES: C1(=O)N2C(C(=O)Nc3c1cc(NC(=O)c1cc4c(OCO4)cc1)cc3)CCC2
• Canonical SMILES: O=C1Nc2ccc(cc2C(=O)N2C1CCC2)NC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H17N3O5/c24-18(11-3-6-16-17(8-11)28-10-27-16)21-12-4-5-14-13(9-12)20(26)23-7-1-2-15(23)19(25)22-14/h3-6,8-9,15H,1-2,7,10H2,(H,21,24)(H,22,25)
• InChIKey: RARBLCVLKWXLAM-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}-2H-1,3-benzodioxole-5-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}-2H-1,3-benzodioxole-5-carboxamide

登记号

• PubChem SID: 164283933
• PubChem CID: 71755142

理论计算性质

• Acid pKa: 10.741138
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1931472
• LogD (pH = 7.4): 2.1929617
• Log P: 2.1931496
• 摩尔折射率: 101.8204 cm^3
• 极化性: 37.260826 Å^3
• 极化表面积: 96.97 Å^2
• 可自由旋转的化学键: 2
• 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