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

• ChemBase编号: 386184
• 分子式: C13H15N3O3
• 平均质量: 261.2765
• 单一同位素质量: 261.11134136
• SMILES: c1(c(CN(C(c2nocc2)C)C)nccc1)C(=O)O
• Canonical SMILES: CC(N(Cc1ncccc1C(=O)O)C)c1ccon1
• InChI: InChI=1S/C13H15N3O3/c1-9(11-5-7-19-15-11)16(2)8-12-10(13(17)18)4-3-6-14-12/h3-7,9H,8H2,1-2H3,(H,17,18)
• InChIKey: DGGHQUZPHLIANJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2617893
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0163846
• LogD (pH = 7.4): -2.1061215
• Log P: -0.91393054
• 摩尔折射率: 69.2041 cm^3
• 极化性: 26.262993 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.44
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5