N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 606763
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(c(=O)[nH]c2c(c1)CCCC2)C(=O)NC(c1nc2n(c1)ccs2)C
• Canonical SMILES: O=C(c1cc2CCCCc2[nH]c1=O)NC(c1cn2c(n1)scc2)C
• InChI: InChI=1S/C17H18N4O2S/c1-10(14-9-21-6-7-24-17(21)20-14)18-15(22)12-8-11-4-2-3-5-13(11)19-16(12)23/h6-10H,2-5H2,1H3,(H,18,22)(H,19,23)
• InChIKey: QRTZKZBZBJPPAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-(1-{imidazo[2,1-b][1,3]thiazol-6-yl}ethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxamide
• 别名: N-(1-imidazo[2,1-b][1,3]thiazol-6-ylethyl)-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.959047
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1557404
• LogD (pH = 7.4): 1.164136
• Log P: 1.1643517
• 摩尔折射率: 104.3011 cm^3
• 极化性: 34.587505 Å^3
• 极化表面积: 75.5 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: 3
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.9
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3