N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 816862
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCc1n2c(=NCC2)sc1
• Canonical SMILES: O=C(c1cc2CCCCc2n(c1=O)C)NCc1csc2=NCCn12
• InChI: InChI=1S/C17H20N4O2S/c1-20-14-5-3-2-4-11(14)8-13(16(20)23)15(22)19-9-12-10-24-17-18-6-7-21(12)17/h8,10H,2-7,9H2,1H3,(H,19,22)
• InChIKey: LLQPZFVDBRYUAY-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-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.912373
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29496318
• LogD (pH = 7.4): 0.24308528
• Log P: 0.25701824
• 摩尔折射率: 97.4716 cm^3
• 极化性: 35.79235 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: 0.36
• LOG S: -2.02
• 极化表面积: 66.7 Å^2
• 可自由旋转的化学键: 3