4-[(diethylamino)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride

• ChemBase编号: 11680
• 分子式: C15H26ClNO3
• 平均质量: 303.82484
• 单一同位素质量: 303.16012138
• SMILES: c1(c(c(oc1CC(C)C)C)C(=O)O)CN(CC)CC.Cl
• Canonical SMILES: CCN(Cc1c(CC(C)C)oc(c1C(=O)O)C)CC.Cl
• InChI: InChI=1S/C15H25NO3.ClH/c1-6-16(7-2)9-12-13(8-10(3)4)19-11(5)14(12)15(17)18;/h10H,6-9H2,1-5H3,(H,17,18);1H
• InChIKey: NMOFOAQTWGWAOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride
• IUPAC传统名: 4-[(diethylamino)methyl]-2-methyl-5-(2-methylpropyl)furan-3-carboxylic acid hydrochloride
• 别名: 4-Diethylaminomethyl-5-isobutyl-2-methyl-furan-3-carboxylic acid hydrochloride

登记号

• MDL号: MFCD03198366
• PubChem SID: 160974987
• PubChem CID: 2933447

理论计算性质

• Acid pKa: 3.7287965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.34594777
• LogD (pH = 7.4): 0.34078014
• Log P: 0.34976462
• 摩尔折射率: 77.8405 cm^3
• 极化性: 29.312014 Å^3
• 极化表面积: 53.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false