2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid

• ChemBase编号: 456081
• 分子式: C15H18N4O3
• 平均质量: 302.32842
• 单一同位素质量: 302.13789046
• SMILES: n1c(noc1C1CCC1)CN(Cc1c(C(=O)O)cccn1)C
• Canonical SMILES: CN(Cc1ncccc1C(=O)O)Cc1noc(n1)C1CCC1
• InChI: InChI=1S/C15H18N4O3/c1-19(8-12-11(15(20)21)6-3-7-16-12)9-13-17-14(22-18-13)10-4-2-5-10/h3,6-7,10H,2,4-5,8-9H2,1H3,(H,20,21)
• InChIKey: NWVDEKXKSONSBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-({[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)pyridine-3-carboxylic acid
• 别名: 2-{[[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 3.223467
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.08829497
• LogD (pH = 7.4): -1.5826211
• Log P: 0.7180433
• 摩尔折射率: 80.3581 cm^3
• 极化性: 30.12899 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: 0.72
• LOG S: -2.02
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 6