N-(1,1-dioxo-1λ6-thiolan-3-yl)-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 573680
• 分子式: C19H19N3O3S
• 平均质量: 369.43746
• 单一同位素质量: 369.11471248
• SMILES: c1(C(=O)N(C2CS(=O)(=O)CC2)C)cn2c(nc(c2)c2ccccc2)cc1
• Canonical SMILES: CN(C(=O)c1ccc2n(c1)cc(n2)c1ccccc1)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C19H19N3O3S/c1-21(16-9-10-26(24,25)13-16)19(23)15-7-8-18-20-17(12-22(18)11-15)14-5-3-2-4-6-14/h2-8,11-12,16H,9-10,13H2,1H3
• InChIKey: ZQRVUSZNAIOABD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-(1,1-dioxidotetrahydro-3-thienyl)-N-methyl-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68280244
• LogD (pH = 7.4): 0.86770403
• Log P: 0.87070113
• 摩尔折射率: 100.1234 cm^3
• 极化性: 39.71933 Å^3
• 极化表面积: 71.75 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: 0
• Log P: 0.32
• LOG S: -3.48
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 3