N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 859013
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 340.09939677
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H16N4O2S/c1-20-14-5-3-2-4-12(14)13(8-15(20)22)16(23)19-9-11-10-24-17-18-6-7-21(11)17/h2-5,8,10H,6-7,9H2,1H3,(H,19,23)
• InChIKey: KANJBURHRHKZAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-2-oxoquinoline-4-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-1-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.90106
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11924805
• LogD (pH = 7.4): 0.4188008
• Log P: 0.43273365
• 摩尔折射率: 95.4257 cm^3
• 极化性: 35.351063 Å^3
• 极化表面积: 65.01 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: 1
• Log P: 0.49
• LOG S: -2.1
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 3