6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid

• ChemBase编号: 650967
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(c(onc1C)C)CN(Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C14H17N3O3/c1-9-12(10(2)20-16-9)8-17(3)7-11-5-4-6-13(15-11)14(18)19/h4-6H,7-8H2,1-3H3,(H,18,19)
• InChIKey: YGDANOJEUMZHKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid
• IUPAC传统名: 6-({[(dimethyl-1,2-oxazol-4-yl)methyl](methyl)amino}methyl)pyridine-2-carboxylic acid
• 别名: 6-{[[(3,5-dimethylisoxazol-4-yl)methyl](methyl)amino]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4317262
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2426233
• LogD (pH = 7.4): -1.9834572
• Log P: -1.2173412
• 摩尔折射率: 74.6016 cm^3
• 极化性: 27.948511 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: 0.31
• LOG S: -1.47
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5