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

• ChemBase编号: 366086
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1(cc(no1)CN(Cc1c(C(=O)O)cccn1)C)C1CC1
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C15H17N3O3/c1-18(8-11-7-14(21-17-11)10-4-5-10)9-13-12(15(19)20)3-2-6-16-13/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,19,20)
• InChIKey: ZDXHOSKDFVGWID-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2662337
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8546889
• LogD (pH = 7.4): -2.0633616
• Log P: -0.6723661
• 摩尔折射率: 77.0533 cm^3
• 极化性: 29.135624 Å^3
• 极化表面积: 79.46 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: 6
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.97
• 极化表面积: 79.46 Å^2
• 可自由旋转的化学键: 6