N-[2-hydroxy-1-(thian-4-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 435507
• 分子式: C21H23N3O2S
• 平均质量: 381.49122
• 单一同位素质量: 381.15109799
• SMILES: n12c(nc(c2)c2ccccc2)ccc(c1)C(=O)NC(C1CCSCC1)CO
• Canonical SMILES: OCC(C1CCSCC1)NC(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H23N3O2S/c25-14-19(16-8-10-27-11-9-16)23-21(26)17-6-7-20-22-18(13-24(20)12-17)15-4-2-1-3-5-15/h1-7,12-13,16,19,25H,8-11,14H2,(H,23,26)
• InChIKey: FJLSWLAEIUXTND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[2-hydroxy-1-(thian-4-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[2-hydroxy-1-(tetrahydro-2H-thiopyran-4-yl)ethyl]-2-phenylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.242084
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3594263
• LogD (pH = 7.4): 2.5468197
• Log P: 2.5498676
• 摩尔折射率: 109.9093 cm^3
• 极化性: 42.917843 Å^3
• 极化表面积: 66.63 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: 3
• 质子供体: 2
• Log P: 2.58
• LOG S: -4.18
• 极化表面积: 66.63 Å^2
• 可自由旋转的化学键: 5