3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(morpholin-4-yl)pentan-1-one

• ChemBase编号: 198512
• 分子式: C17H31NO3
• 平均质量: 297.43294
• 单一同位素质量: 297.23039386
• SMILES: C(=O)(CC(C1CC(OCC1)(C)C)C(C)C)N1CCOCC1
• Canonical SMILES: CC(C(C1CCOC(C1)(C)C)CC(=O)N1CCOCC1)C
• InChI: InChI=1S/C17H31NO3/c1-13(2)15(14-5-8-21-17(3,4)12-14)11-16(19)18-6-9-20-10-7-18/h13-15H,5-12H2,1-4H3
• InChIKey: LNRDXHLVGYUFPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(morpholin-4-yl)pentan-1-one
• IUPAC传统名: 3-(2,2-dimethyloxan-4-yl)-4-methyl-1-(morpholin-4-yl)pentan-1-one

登记号

• PubChem SID: 164254422
• PubChem CID: 3559188

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9684846
• LogD (pH = 7.4): 1.9684976
• Log P: 1.9684979
• 摩尔折射率: 84.0158 cm^3
• 极化性: 33.17761 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

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