2-({[5-(hydroxymethyl)furan-2-yl]methyl}(pyridin-3-ylmethyl)amino)butan-1-ol

• ChemBase编号: 476937
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: c1(oc(cc1)CO)CN(Cc1cnccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(o1)CO)Cc1cccnc1)CO
• InChI: InChI=1S/C16H22N2O3/c1-2-14(11-19)18(9-13-4-3-7-17-8-13)10-15-5-6-16(12-20)21-15/h3-8,14,19-20H,2,9-12H2,1H3
• InChIKey: MQVYVQCANVRRAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[5-(hydroxymethyl)furan-2-yl]methyl}(pyridin-3-ylmethyl)amino)butan-1-ol
• IUPAC传统名: 2-({[5-(hydroxymethyl)furan-2-yl]methyl}(pyridin-3-ylmethyl)amino)butan-1-ol
• 别名: 2-[{[5-(hydroxymethyl)-2-furyl]methyl}(pyridin-3-ylmethyl)amino]butan-1-ol

理论计算性质

JChem

• Acid pKa: 13.708494
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3894347
• LogD (pH = 7.4): 0.34067887
• Log P: 0.88333666
• 摩尔折射率: 81.3758 cm^3
• 极化性: 31.535032 Å^3
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.65
• LOG S: 0.43
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 8