2-{[2-(dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methyl}pyridine-3-carboxylic acid

• ChemBase编号: 471863
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(C2N(Cc3c(C(=O)O)cccn3)CCC2)c(onc1C)C
• Canonical SMILES: OC(=O)c1cccnc1CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C16H19N3O3/c1-10-15(11(2)22-18-10)14-6-4-8-19(14)9-13-12(16(20)21)5-3-7-17-13/h3,5,7,14H,4,6,8-9H2,1-2H3,(H,20,21)
• InChIKey: OHUCHBRUDZBRIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1614277
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3751839
• LogD (pH = 7.4): -1.5994154
• Log P: -1.3758478
• 摩尔折射率: 82.1848 cm^3
• 极化性: 30.891556 Å^3
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.14
• LOG S: -2.37
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 4