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

• ChemBase编号: 196388
• 分子式: C17H33NO2
• 平均质量: 283.44942
• 单一同位素质量: 283.2511293
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)C(C)C)N(CC)CC
• Canonical SMILES: CCN(C(=O)CC(C1CCOC(C1)(C)C)C(C)C)CC
• InChI: InChI=1S/C17H33NO2/c1-7-18(8-2)16(19)11-15(13(3)4)14-9-10-20-17(5,6)12-14/h13-15H,7-12H2,1-6H3
• InChIKey: HEUJCGMLLZGMIQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164252298
• PubChem CID: 4220264

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9005926
• LogD (pH = 7.4): 2.900614
• Log P: 2.9006143
• 摩尔折射率: 84.4385 cm^3
• 极化性: 33.212364 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

• 简要说明: 2 Diastereomers
• 分类: Derivatives & analogs of Natural Compounds