3-({[5-(hydroxymethyl)furan-2-yl]methyl}(methyl)amino)-N-methylpropanamide

• ChemBase编号: 509701
• 分子式: C11H18N2O3
• 平均质量: 226.27222
• 单一同位素质量: 226.13174245
• SMILES: c1(oc(cc1)CO)CN(CCC(=O)NC)C
• Canonical SMILES: CN(CCC(=O)NC)Cc1ccc(o1)CO
• InChI: InChI=1S/C11H18N2O3/c1-12-11(15)5-6-13(2)7-9-3-4-10(8-14)16-9/h3-4,14H,5-8H2,1-2H3,(H,12,15)
• InChIKey: YHFAOZMPEVPEKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[5-(hydroxymethyl)furan-2-yl]methyl}(methyl)amino)-N-methylpropanamide
• IUPAC传统名: 3-({[5-(hydroxymethyl)furan-2-yl]methyl}(methyl)amino)-N-methylpropanamide
• 别名: 3-[{[5-(hydroxymethyl)-2-furyl]methyl}(methyl)amino]-N-methylpropanamide

理论计算性质

JChem

• Acid pKa: 13.713922
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.377723
• LogD (pH = 7.4): -1.6035885
• Log P: -0.7407299
• 摩尔折射率: 61.1879 cm^3
• 极化性: 23.45898 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.44
• LOG S: -1.79
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 6