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

• ChemBase编号: 722977
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(noc(c1)C(C)C)C1N(Cc2c(C(=O)O)cccn2)CCC1
• Canonical SMILES: CC(c1onc(c1)C1CCCN1Cc1ncccc1C(=O)O)C
• InChI: InChI=1S/C17H21N3O3/c1-11(2)16-9-13(19-23-16)15-6-4-8-20(15)10-14-12(17(21)22)5-3-7-18-14/h3,5,7,9,11,15H,4,6,8,10H2,1-2H3,(H,21,22)
• InChIKey: NZSYJZCHDBKOCF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1785636
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.110413186
• LogD (pH = 7.4): -0.9198154
• Log P: -0.073906556
• 摩尔折射率: 86.1418 cm^3
• 极化性: 32.80318 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: 1.9
• LOG S: -3.12
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 5