2-(1,1-dioxo-1λ6-thiomorpholin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide

• ChemBase编号: 610480
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: S1(=O)(=O)CCN(c2c(C(=O)Nc3n4c(nc3)CCCC4)cccc2)CC1
• Canonical SMILES: O=C(c1ccccc1N1CCS(=O)(=O)CC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C18H22N4O3S/c23-18(20-17-13-19-16-7-3-4-8-22(16)17)14-5-1-2-6-15(14)21-9-11-26(24,25)12-10-21/h1-2,5-6,13H,3-4,7-12H2,(H,20,23)
• InChIKey: UCRLNRUQGVAWKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• IUPAC传统名: 2-(1,1-dioxo-1λ^6-thiomorpholin-4-yl)-N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}benzamide
• 别名: 2-(1,1-dioxidothiomorpholin-4-yl)-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.258978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.15774618
• LogD (pH = 7.4): 0.7940897
• Log P: 0.8226647
• 摩尔折射率: 100.6637 cm^3
• 极化性: 38.226753 Å^3
• 极化表面积: 84.3 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: 4
• 质子供体: 1
• Log P: -0.44
• LOG S: -2.86
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 3