6-methoxy-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 780594
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c12n(cc(n1)CNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)c(cs2)C
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cn2c(n1)scc2C
• InChI: InChI=1S/C18H18N4O3S/c1-10-9-26-18-20-11(8-22(10)18)7-19-17(24)14-6-16(23)21-15-4-3-12(25-2)5-13(14)15/h3-5,8-9,14H,6-7H2,1-2H3,(H,19,24)(H,21,23)
• InChIKey: VVTOBGLMHOIFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-methoxy-N-({3-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-methoxy-N-[(3-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-2-oxo-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.364588
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8036277
• LogD (pH = 7.4): 0.82367456
• Log P: 0.8239368
• 摩尔折射率: 110.3024 cm^3
• 极化性: 36.788162 Å^3
• 极化表面积: 84.73 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -3.61
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4