2-({[5-(hydroxymethyl)furan-2-yl]methyl}(methyl)amino)-1-(4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 404471
• 分子式: C15H17NO4
• 平均质量: 275.29978
• 单一同位素质量: 275.11575803
• SMILES: c1(oc(cc1)CO)CN(CC(=O)c1ccc(cc1)O)C
• Canonical SMILES: OCc1ccc(o1)CN(CC(=O)c1ccc(cc1)O)C
• InChI: InChI=1S/C15H17NO4/c1-16(8-13-6-7-14(10-17)20-13)9-15(19)11-2-4-12(18)5-3-11/h2-7,17-18H,8-10H2,1H3
• InChIKey: CHPNFHINFCUOGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(hydroxymethyl)furan-2-yl]methyl}(methyl)amino)-1-(4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-({[5-(hydroxymethyl)furan-2-yl]methyl}(methyl)amino)-1-(4-hydroxyphenyl)ethanone
• 别名: 2-[{[5-(hydroxymethyl)-2-furyl]methyl}(methyl)amino]-1-(4-hydroxyphenyl)ethanone

理论计算性质

JChem

• Acid pKa: 7.746623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30267015
• LogD (pH = 7.4): 0.8644752
• Log P: 0.9208127
• 摩尔折射率: 75.5676 cm^3
• 极化性: 28.801104 Å^3
• 极化表面积: 73.91 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: 5
• 质子供体: 2
• Log P: 1.33
• LOG S: -0.75
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 6