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

• ChemBase编号: 648817
• 分子式: C18H18N4O3S
• 平均质量: 370.42552
• 单一同位素质量: 370.10996146
• SMILES: c12n(cc(n1)CCNC(=O)C1c3c(NC(=O)C1)ccc(c3)OC)ccs2
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCCc1cn2c(n1)scc2
• InChI: InChI=1S/C18H18N4O3S/c1-25-12-2-3-15-13(8-12)14(9-16(23)21-15)17(24)19-5-4-11-10-22-6-7-26-18(22)20-11/h2-3,6-8,10,14H,4-5,9H2,1H3,(H,19,24)(H,21,23)
• InChIKey: BIHIOGPUSAVEPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.14245
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8420976
• LogD (pH = 7.4): 0.8611397
• Log P: 0.8613882
• 摩尔折射率: 109.8521 cm^3
• 极化性: 36.866547 Å^3
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.52
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 5