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

• ChemBase编号: 850412
• 分子式: C17H21NO3S
• 平均质量: 319.41854
• 单一同位素质量: 319.12421454
• SMILES: N(Cc1c(C(=O)O)cccc1)(Cc1cscc1)C(CO)CC
• Canonical SMILES: CCC(N(Cc1ccccc1C(=O)O)Cc1ccsc1)CO
• InChI: InChI=1S/C17H21NO3S/c1-2-15(11-19)18(9-13-7-8-22-12-13)10-14-5-3-4-6-16(14)17(20)21/h3-8,12,15,19H,2,9-11H2,1H3,(H,20,21)
• InChIKey: BHFRGRAWWBZUSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3156407
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5948996
• LogD (pH = 7.4): 0.58433694
• Log P: 0.5961437
• 摩尔折射率: 88.8104 cm^3
• 极化性: 34.08937 Å^3
• 极化表面积: 60.77 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: 3.1
• LOG S: -4.18
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 8