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

• ChemBase编号: 733952
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: c1(C(=O)N2Cc3n(c(cn3)C(=O)N)CC2)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C18H18N4O4/c1-10-12-4-3-11(25-2)7-14(12)26-16(10)18(24)21-5-6-22-13(17(19)23)8-20-15(22)9-21/h3-4,7-8H,5-6,9H2,1-2H3,(H2,19,23)
• InChIKey: AJGGTUWDFXAEKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.872559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17955574
• LogD (pH = 7.4): 0.20770186
• Log P: 0.20807497
• 摩尔折射率: 93.9308 cm^3
• 极化性: 35.907883 Å^3
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.45
• LOG S: -3.02
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 3