2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]-N-(2-methylpropyl)acetamide

• ChemBase编号: 212609
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C1(CC(=O)NCC(C)C)(c2ccc(cc2)OC)CC(OCC1)(C)C
• Canonical SMILES: COc1ccc(cc1)C1(CCOC(C1)(C)C)CC(=O)NCC(C)C
• InChI: InChI=1S/C20H31NO3/c1-15(2)13-21-18(22)12-20(10-11-24-19(3,4)14-20)16-6-8-17(23-5)9-7-16/h6-9,15H,10-14H2,1-5H3,(H,21,22)
• InChIKey: WSFQJVOLRIIJJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]-N-(2-methylpropyl)acetamide
• IUPAC传统名: 2-[4-(4-methoxyphenyl)-2,2-dimethyloxan-4-yl]-N-(2-methylpropyl)acetamide

登记号

• PubChem SID: 164268519
• PubChem CID: 4965367

理论计算性质

• Acid pKa: 15.929175
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0206227
• LogD (pH = 7.4): 3.0206296
• Log P: 3.0206296
• 摩尔折射率: 96.5229 cm^3
• 极化性: 37.954857 Å^3
• 极化表面积: 47.56 Å^2
• 可自由旋转的化学键: 6
• 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