N-(1,1-dioxo-2,3-dihydro-1λ6-thiophen-3-yl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 339568
• 分子式: C14H16N2O4S
• 平均质量: 308.35284
• 单一同位素质量: 308.083078
• SMILES: S1(=O)(=O)CC(NC(=O)c2c(nc3c(c2)CCC3)OC)C=C1
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)NC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C14H16N2O4S/c1-20-14-11(7-9-3-2-4-12(9)16-14)13(17)15-10-5-6-21(18,19)8-10/h5-7,10H,2-4,8H2,1H3,(H,15,17)
• InChIKey: SZMCQAQFANYZDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-(1,1-dioxo-2,3-dihydro-1λ^6-thiophen-3-yl)-2-methoxy-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-(1,1-dioxido-2,3-dihydro-3-thienyl)-2-methoxy-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.527511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24398346
• LogD (pH = 7.4): 0.24451877
• Log P: 0.2445259
• 摩尔折射率: 77.5714 cm^3
• 极化性: 30.085897 Å^3
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.83
• LOG S: -2.16
• 极化表面积: 85.36 Å^2
• 可自由旋转的化学键: 3