3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-4-methylpentanamide

• ChemBase编号: 201636
• 分子式: C20H31NO3
• 平均质量: 333.46504
• 单一同位素质量: 333.23039386
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)C(C)C)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C20H31NO3/c1-14(2)18(15-10-11-24-20(3,4)13-15)12-19(22)21-16-6-8-17(23-5)9-7-16/h6-9,14-15,18H,10-13H2,1-5H3,(H,21,22)
• InChIKey: HKQAZWUSSIHYBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-4-methylpentanamide
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-N-(4-methoxyphenyl)-4-methylpentanamide

登记号

• PubChem SID: 164257546
• PubChem CID: 4616262

理论计算性质

• Acid pKa: 14.773887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8232193
• LogD (pH = 7.4): 3.8232193
• Log P: 3.8232193
• 摩尔折射率: 98.0662 cm^3
• 极化性: 37.944515 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