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

• ChemBase编号: 717443
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: S1(=O)(=O)CCN(CC1)Cc1ccc(C(=O)Nc2n3c(nc2)CCCC3)cc1
• Canonical SMILES: O=C(c1ccc(cc1)CN1CCS(=O)(=O)CC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C19H24N4O3S/c24-19(21-18-13-20-17-3-1-2-8-23(17)18)16-6-4-15(5-7-16)14-22-9-11-27(25,26)12-10-22/h4-7,13H,1-3,8-12,14H2,(H,21,24)
• InChIKey: MUAZCHOSZFAZRE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.011083617
• LogD (pH = 7.4): 0.62731117
• Log P: 0.6560176
• 摩尔折射率: 104.7778 cm^3
• 极化性: 40.43226 Å^3
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.1
• LOG S: -3.43
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4