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

• ChemBase编号: 780540
• 分子式: C15H21NO3S
• 平均质量: 295.39714
• 单一同位素质量: 295.12421454
• SMILES: N(Cc1cscc1)(Cc1oc(cc1)CO)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccc(o1)CO)Cc1cscc1)CO
• InChI: InChI=1S/C15H21NO3S/c1-2-13(9-17)16(7-12-5-6-20-11-12)8-14-3-4-15(10-18)19-14/h3-6,11,13,17-18H,2,7-10H2,1H3
• InChIKey: DZRSCJSDLFICRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.708494
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.65192586
• LogD (pH = 7.4): 1.1184123
• Log P: 1.881451
• 摩尔折射率: 80.6385 cm^3
• 极化性: 31.09804 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 1.8
• LOG S: -1.88
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 8