3-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenol

• ChemBase编号: 577902
• 分子式: C16H21NO2S
• 平均质量: 291.40844
• 单一同位素质量: 291.12929992
• SMILES: N(Cc1cscc1)(Cc1cc(O)ccc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1cscc1)Cc1cccc(c1)O)CO
• InChI: InChI=1S/C16H21NO2S/c1-2-15(11-18)17(10-14-6-7-20-12-14)9-13-4-3-5-16(19)8-13/h3-8,12,15,18-19H,2,9-11H2,1H3
• InChIKey: GGZWREAKKJRVET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenol
• IUPAC传统名: 3-{[(1-hydroxybutan-2-yl)(thiophen-3-ylmethyl)amino]methyl}phenol
• 别名: 3-{[[1-(hydroxymethyl)propyl](3-thienylmethyl)amino]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.457683
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.67631704
• LogD (pH = 7.4): 2.4440472
• Log P: 3.1456459
• 摩尔折射率: 83.5351 cm^3
• 极化性: 32.362827 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.99
• LOG S: -2.29
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7