7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide

• ChemBase编号: 671930
• 分子式: C16H16N4O4
• 平均质量: 328.32264
• 单一同位素质量: 328.11715501
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N1Cc2n(c(cn2)C(=O)N)CC1
• Canonical SMILES: O=C(c1coc2c1C(=O)CCC2)N1CCn2c(C1)ncc2C(=O)N
• InChI: InChI=1S/C16H16N4O4/c17-15(22)10-6-18-13-7-19(4-5-20(10)13)16(23)9-8-24-12-3-1-2-11(21)14(9)12/h6,8H,1-5,7H2,(H2,17,22)
• InChIKey: UUYUMMUDMSRNGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(4-oxo-6,7-dihydro-5H-1-benzofuran-3-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-[(4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-yl)carbonyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.84387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0431025
• LogD (pH = 7.4): -1.0149548
• Log P: -1.0145817
• 摩尔折射率: 84.5214 cm^3
• 极化性: 30.921556 Å^3
• 极化表面积: 111.43 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.63
• 极化表面积: 111.43 Å^2
• 可自由旋转的化学键: 2