N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide

• ChemBase编号: 415667
• 分子式: C17H18N4OS2
• 平均质量: 358.48102
• 单一同位素质量: 358.09220322
• SMILES: c12=NCCn1c(cs2)CNC(=O)CSc1cn(c2c1cccc2)C
• Canonical SMILES: O=C(NCc1csc2=NCCn12)CSc1cn(c2c1cccc2)C
• InChI: InChI=1S/C17H18N4OS2/c1-20-9-15(13-4-2-3-5-14(13)20)23-11-16(22)19-8-12-10-24-17-18-6-7-21(12)17/h2-5,9-10H,6-8,11H2,1H3,(H,19,22)
• InChIKey: VYZHONAYUPKHOC-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}-2-[(1-methyl-1H-indol-3-yl)sulfanyl]acetamide
• IUPAC传统名: N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-2-[(1-methylindol-3-yl)sulfanyl]acetamide
• 别名: N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-2-[(1-methyl-1H-indol-3-yl)thio]acetamide

理论计算性质

JChem

• Acid pKa: 15.288096
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0188768
• LogD (pH = 7.4): 1.5570499
• Log P: 1.5709884
• 摩尔折射率: 102.0637 cm^3
• 极化性: 39.53747 Å^3
• 极化表面积: 49.63 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: 2
• 质子供体: 1
• Log P: 1.62
• LOG S: -3.2
• 极化表面积: 49.63 Å^2
• 可自由旋转的化学键: 5