7-(2,3-dihydro-1-benzofuran-5-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 594063
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: c1(n2c(nc1)CN(C(=O)c1cc3c(OCC3)cc1)CC2)C(=O)N
• Canonical SMILES: O=C(c1ccc2c(c1)CCO2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H16N4O3/c17-15(21)12-8-18-14-9-19(4-5-20(12)14)16(22)11-1-2-13-10(7-11)3-6-23-13/h1-2,7-8H,3-6,9H2,(H2,17,21)
• InChIKey: WIFONJHKMACGRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,3-dihydro-1-benzofuran-5-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(2,3-dihydro-1-benzofuran-5-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 13.8725605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37310344
• LogD (pH = 7.4): -0.34495556
• Log P: -0.34458244
• 摩尔折射率: 83.4806 cm^3
• 极化性: 30.822437 Å^3
• 极化表面积: 90.45 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 4
• 质子供体: 1
• Log P: 0.6
• LOG S: -1.99
• 极化表面积: 90.45 Å^2