2-({methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 677350
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(noc1c1ccccc1)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-21(10-14-13(17(22)23)8-5-9-18-14)11-15-19-16(24-20-15)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,22,23)
• InChIKey: YLKSYQMVRUDYTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-({methyl[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]amino}methyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.245054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.541213
• LogD (pH = 7.4): -0.8726079
• Log P: 1.0069559
• 摩尔折射率: 99.0188 cm^3
• 极化性: 33.795788 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.55
• LOG S: -2.89
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6