1-[2-(2,5,9-trimethyldeca-3,4,8-trien-2-yl)-1,3-oxazolidin-3-yl]propan-1-one

• ChemBase编号: 184936
• 分子式: C19H31NO2
• 平均质量: 305.45494
• 单一同位素质量: 305.23547924
• SMILES: N1(C(C(C=C=C(CCC=C(C)C)C)(C)C)OCC1)C(=O)CC
• Canonical SMILES: CCC(=O)N1CCOC1C(C=C=C(CCC=C(C)C)C)(C)C
• InChI: InChI=1S/C19H31NO2/c1-7-17(21)20-13-14-22-18(20)19(5,6)12-11-16(4)10-8-9-15(2)3/h9,12,18H,7-8,10,13-14H2,1-6H3
• InChIKey: FOTVAGTUCCEUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2,5,9-trimethyldeca-3,4,8-trien-2-yl)-1,3-oxazolidin-3-yl]propan-1-one
• IUPAC传统名: 1-[2-(2,5,9-trimethyldeca-3,4,8-trien-2-yl)-1,3-oxazolidin-3-yl]propan-1-one

登记号

• PubChem SID: 164240846
• PubChem CID: 3258583

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.5144944
• LogD (pH = 7.4): 4.5144944
• Log P: 4.5144944
• 摩尔折射率: 93.5255 cm^3
• 极化性: 35.87153 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: Isomers
• 分类: Rare Derivatives of Natural Compounds