N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-6-methoxy-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 562046
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: c12nc(cn1CCS2)CNC(=O)C1c2c(NC(=O)C1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)C(CC(=O)N2)C(=O)NCc1cn2c(n1)SCC2
• InChI: InChI=1S/C17H18N4O3S/c1-24-11-2-3-14-12(6-11)13(7-15(22)20-14)16(23)18-8-10-9-21-4-5-25-17(21)19-10/h2-3,6,9,13H,4-5,7-8H2,1H3,(H,18,23)(H,20,22)
• InChIKey: RKRNUEIGCPFUFV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.359486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7487738
• LogD (pH = 7.4): 0.79027563
• Log P: 0.79083335
• 摩尔折射率: 96.0162 cm^3
• 极化性: 36.119316 Å^3
• 极化表面积: 85.25 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: -0.45
• LOG S: -2.74
• 极化表面积: 85.25 Å^2
• 可自由旋转的化学键: 4