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

• ChemBase编号: 542211
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(oc(n1)CN(Cc1c(C(=O)O)cccn1)C)c1ccccc1
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-21(10-14-13(17(22)23)8-5-9-18-14)11-15-19-20-16(24-15)12-6-3-2-4-7-12/h2-9H,10-11H2,1H3,(H,22,23)
• InChIKey: NKLDTTOZQRMYNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2605205
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9590583
• LogD (pH = 7.4): -2.0405495
• Log P: -0.8595289
• 摩尔折射率: 99.1446 cm^3
• 极化性: 33.795948 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: 0.5
• LOG S: -1.99
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6