5-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}furan-2-yl)-3,4-dimethyl-1,2-oxazole

• ChemBase编号: 441979
• 分子式: C15H16N4O4S
• 平均质量: 348.37694
• 单一同位素质量: 348.08922601
• SMILES: S(=O)(=O)(c1oc(c2c(c(no2)C)C)cc1)N1Cc2c([nH]cn2)CC1
• Canonical SMILES: Cc1noc(c1C)c1ccc(o1)S(=O)(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H16N4O4S/c1-9-10(2)18-23-15(9)13-3-4-14(22-13)24(20,21)19-6-5-11-12(7-19)17-8-16-11/h3-4,8H,5-7H2,1-2H3,(H,16,17)
• InChIKey: XLJSKFPLGSUVLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}furan-2-yl)-3,4-dimethyl-1,2-oxazole
• IUPAC传统名: 5-(5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-sulfonyl}furan-2-yl)-3,4-dimethyl-1,2-oxazole
• 别名: 5-{[5-(3,4-dimethylisoxazol-5-yl)-2-furyl]sulfonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.431968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.34951454
• LogD (pH = 7.4): 0.1554255
• Log P: 0.17139296
• 摩尔折射率: 86.0846 cm^3
• 极化性: 34.232605 Å^3
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.24
• 极化表面积: 105.23 Å^2
• 可自由旋转的化学键: 2