2-{[methyl({[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl})amino]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 663225
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1c(cc(o1)CN(Cc1c(C(=O)O)cccn1)C)c1cnccc1
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H16N4O3/c1-21(11-16-14(17(22)23)5-3-7-19-16)10-13-8-15(20-24-13)12-4-2-6-18-9-12/h2-9H,10-11H2,1H3,(H,22,23)
• InChIKey: HFQYWGOSNJJESD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.206274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2738417
• LogD (pH = 7.4): -1.8901336
• Log P: -1.290733
• 摩尔折射率: 87.7172 cm^3
• 极化性: 34.43747 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: 0.85
• LOG S: -2.29
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6