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

• ChemBase编号: 747888
• 分子式: C13H19N3O3S
• 平均质量: 297.37326
• 单一同位素质量: 297.11471248
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CC1CS(=O)(=O)CC1
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CC1CCS(=O)(=O)C1
• InChI: InChI=1S/C13H19N3O3S/c17-13(7-10-4-6-20(18,19)9-10)15-12-8-14-11-3-1-2-5-16(11)12/h8,10H,1-7,9H2,(H,15,17)
• InChIKey: XLSLXWKXROPUSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.8249655
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3595009
• LogD (pH = 7.4): -0.7087217
• Log P: -0.6780608
• 摩尔折射率: 75.9651 cm^3
• 极化性: 29.397669 Å^3
• 极化表面积: 81.06 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: -0.7
• LOG S: -2.08
• 极化表面积: 81.06 Å^2
• 可自由旋转的化学键: 3