N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193536
• 分子式: C19H21NO5
• 平均质量: 343.37374
• 单一同位素质量: 343.14197278
• SMILES: C12(C(C(C(=O)C1=O)(CC2)C)(C)C)C(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1=O)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H21NO5/c1-17(2)18(3)6-7-19(17,15(22)14(18)21)16(23)20-11-4-5-12-13(10-11)25-9-8-24-12/h4-5,10H,6-9H2,1-3H3,(H,20,23)
• InChIKey: TVHUCPYFHSMSDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249446
• PubChem CID: 2921777

理论计算性质

• Acid pKa: 13.585837
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.348745
• LogD (pH = 7.4): 3.3487449
• Log P: 3.348745
• 摩尔折射率: 90.7158 cm^3
• 极化性: 34.8288 Å^3
• 极化表面积: 81.7 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