2-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 355641
• 分子式: C14H16N2O3
• 平均质量: 260.28844
• 单一同位素质量: 260.11609238
• SMILES: c1(c(CN(C(c2occc2)C)C)nccc1)C(=O)O
• Canonical SMILES: CC(N(Cc1ncccc1C(=O)O)C)c1ccco1
• InChI: InChI=1S/C14H16N2O3/c1-10(13-6-4-8-19-13)16(2)9-12-11(14(17)18)5-3-7-15-12/h3-8,10H,9H2,1-2H3,(H,17,18)
• InChIKey: MJJALRKFGVQLAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[1-(furan-2-yl)ethyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[[1-(2-furyl)ethyl](methyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.2538538
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0056533
• LogD (pH = 7.4): -1.4197824
• Log P: -1.0021124
• 摩尔折射率: 70.6001 cm^3
• 极化性: 27.116035 Å^3
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.45
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5