N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase编号: 522796
• 分子式: C16H17N3O3
• 平均质量: 299.32448
• 单一同位素质量: 299.12699142
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)Nc1n2c(nc1)CCCC2
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)Nc1cnc2n1CCCC2
• InChI: InChI=1S/C16H17N3O3/c20-11-4-3-5-12-15(11)10(9-22-12)16(21)18-14-8-17-13-6-1-2-7-19(13)14/h8-9H,1-7H2,(H,18,21)
• InChIKey: OUWJNMGDVCRGFT-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}-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC传统名: N-{5H,6H,7H,8H-imidazo[1,2-a]pyridin-3-yl}-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• 别名: 4-oxo-N-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-3-yl)-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.086137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.60245204
• LogD (pH = 7.4): 1.2368191
• Log P: 1.2664821
• 摩尔折射率: 81.4469 cm^3
• 极化性: 29.855015 Å^3
• 极化表面积: 77.13 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: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.08
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 2