7-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylquinoline-4-carboxamide

• ChemBase编号: 442507
• 分子式: C17H15FN4OS
• 平均质量: 342.3906032
• 单一同位素质量: 342.09506034
• SMILES: c12nc(cn1CCS2)CNC(=O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)NCc1cn2c(n1)SCC2)C
• InChI: InChI=1S/C17H15FN4OS/c1-10-6-14(13-3-2-11(18)7-15(13)20-10)16(23)19-8-12-9-22-4-5-24-17(22)21-12/h2-3,6-7,9H,4-5,8H2,1H3,(H,19,23)
• InChIKey: DFZRUZKMZHZUSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-N-{2H,3H-imidazo[2,1-b][1,3]thiazol-6-ylmethyl}-2-methylquinoline-4-carboxamide
• 别名: N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-7-fluoro-2-methyl-4-quinolinecarboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.8476305
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2284236
• LogD (pH = 7.4): 2.2711241
• Log P: 2.2716968
• 摩尔折射率: 91.1706 cm^3
• 极化性: 35.38949 Å^3
• 极化表面积: 59.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.76
• LOG S: -3.2
• 极化表面积: 59.81 Å^2