3-{[({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate

• ChemBase编号: 724782
• 分子式: C13H13N5O3
• 平均质量: 287.27402
• 单一同位素质量: 287.1018393
• SMILES: [n+]1(noc(c1)[O-])CC(=O)NCc1nc2n(c1)ccc(c2)C
• Canonical SMILES: O=C(C[n+]1noc(c1)[O-])NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C13H13N5O3/c1-9-2-3-17-6-10(15-11(17)4-9)5-14-12(19)7-18-8-13(20)21-16-18/h2-4,6,8H,5,7H2,1H3,(H-,14,16,19,20)
• InChIKey: PZMGDKOQRWHWHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• IUPAC传统名: 3-{[({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)carbamoyl]methyl}-1,2,3-oxadiazol-3-ium-5-olate
• 别名: 3-(2-{[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]amino}-2-oxoethyl)-1,2,3-oxadiazol-3-ium-5-olate

理论计算性质

JChem

• Acid pKa: -2.752243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.6673527
• LogD (pH = 7.4): -4.1274586
• Log P: -5.6506033
• 摩尔折射率: 105.4099 cm^3
• 极化性: 27.198174 Å^3
• 极化表面积: 99.37 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: 7
• 质子供体: 1
• Log P: -0.2
• LOG S: -2.45
• 极化表面积: 99.37 Å^2
• 可自由旋转的化学键: 5