4,7,7-trimethyl-N-(naphthalen-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase编号: 193333
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H21NO3/c1-18(2)19(3)11-12-20(18,24-17(19)23)16(22)21-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3,(H,21,22)
• InChIKey: LDXKDZPUJVLPHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,7,7-trimethyl-N-(naphthalen-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC传统名: 4,7,7-trimethyl-N-(naphthalen-1-yl)-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

登记号

• PubChem SID: 164249243
• PubChem CID: 3151892

理论计算性质

• Acid pKa: 12.186611
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1522374
• LogD (pH = 7.4): 4.1522307
• Log P: 4.1522374
• 摩尔折射率: 91.6448 cm^3
• 极化性: 36.757706 Å^3
• 极化表面积: 55.4 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