N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}oxolane-3-carboxamide

• ChemBase编号: 649865
• 分子式: C12H17N3O2
• 平均质量: 235.28228
• 单一同位素质量: 235.1320768
• SMILES: c1(n2c(nc1)CCCC2)NC(=O)C1COCC1
• Canonical SMILES: O=C(C1COCC1)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C12H17N3O2/c16-12(9-4-6-17-8-9)14-11-7-13-10-3-1-2-5-15(10)11/h7,9H,1-6,8H2,(H,14,16)
• InChIKey: LXYKFISBTOWDMX-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}oxolane-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}oxolane-3-carboxamide
• 别名: N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)tetrahydrofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.678648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3466576
• LogD (pH = 7.4): 0.30208027
• Log P: 0.33243418
• 摩尔折射率: 63.9585 cm^3
• 极化性: 24.02974 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.27
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 2