N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide

• ChemBase编号: 582187
• 分子式: C18H19N3O2S
• 平均质量: 341.42736
• 单一同位素质量: 341.11979786
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)CC1=C(c2sccc2)CCC1=O
• Canonical SMILES: O=C(Nc1cnc2n1CCCC2)CC1=C(CCC1=O)c1cccs1
• InChI: InChI=1S/C18H19N3O2S/c22-14-7-6-12(15-4-3-9-24-15)13(14)10-18(23)20-17-11-19-16-5-1-2-8-21(16)17/h3-4,9,11H,1-2,5-8,10H2,(H,20,23)
• InChIKey: SUDVHPSDMCJJDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-2-[5-oxo-2-(thiophen-2-yl)cyclopent-1-en-1-yl]acetamide
• 别名: 2-[5-oxo-2-(2-thienyl)cyclopent-1-en-1-yl]-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.795078
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.734096
• LogD (pH = 7.4): 2.3831403
• Log P: 2.4135418
• 摩尔折射率: 93.9492 cm^3
• 极化性: 35.160282 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4