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

• ChemBase编号: 193526
• 分子式: C18H23NO3
• 平均质量: 301.38012
• 单一同位素质量: 301.1677936
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)NC(=O)C12CCC(C2(C)C)(C(=O)O1)C
• InChI: InChI=1S/C18H23NO3/c1-12(13-8-6-5-7-9-13)19-14(20)18-11-10-17(4,15(21)22-18)16(18,2)3/h5-9,12H,10-11H2,1-4H3,(H,19,20)
• InChIKey: XHDCLAIZWOHGHB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164249436
• PubChem CID: 3764795

理论计算性质

• Acid pKa: 13.6220255
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2862406
• LogD (pH = 7.4): 3.2862403
• Log P: 3.2862406
• 摩尔折射率: 82.6676 cm^3
• 极化性: 32.940193 Å^3
• 极化表面积: 55.4 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

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds