N-(3,3-dimethyl-4-phenylbutyl)-N-(2,2-dimethyloxan-4-yl)acetamide

• ChemBase编号: 222351
• 分子式: C21H33NO2
• 平均质量: 331.49222
• 单一同位素质量: 331.2511293
• SMILES: N(C1CC(OCC1)(C)C)(C(=O)C)CCC(Cc1ccccc1)(C)C
• Canonical SMILES: CC(=O)N(C1CCOC(C1)(C)C)CCC(Cc1ccccc1)(C)C
• InChI: InChI=1S/C21H33NO2/c1-17(23)22(19-11-14-24-21(4,5)16-19)13-12-20(2,3)15-18-9-7-6-8-10-18/h6-10,19H,11-16H2,1-5H3
• InChIKey: WLCTXZBTLSUXCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-dimethyl-4-phenylbutyl)-N-(2,2-dimethyloxan-4-yl)acetamide
• IUPAC传统名: N-(3,3-dimethyl-4-phenylbutyl)-N-(2,2-dimethyloxan-4-yl)acetamide

登记号

• PubChem SID: 164278261
• PubChem CID: 42648999

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.5647352
• LogD (pH = 7.4): 3.5647395
• Log P: 3.5647395
• 摩尔折射率: 99.3851 cm^3
• 极化性: 39.059006 Å^3
• 极化表面积: 29.54 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