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

• ChemBase编号: 552587
• 分子式: C18H16N4O4
• 平均质量: 352.34404
• 单一同位素质量: 352.11715501
• SMILES: c1(n2c(nc1)CN(C(=O)c1oc(cc1)Oc1ccccc1)CC2)C(=O)N
• Canonical SMILES: O=C(N1CCn2c(C1)ncc2C(=O)N)c1ccc(o1)Oc1ccccc1
• InChI: InChI=1S/C18H16N4O4/c19-17(23)13-10-20-15-11-21(8-9-22(13)15)18(24)14-6-7-16(26-14)25-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H2,19,23)
• InChIKey: AONZLPUWQQAGMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(5-phenoxyfuran-2-carbonyl)-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• IUPAC传统名: 7-(5-phenoxyfuran-2-carbonyl)-5H,6H,8H-imidazo[1,2-a]pyrazine-3-carboxamide
• 别名: 7-(5-phenoxy-2-furoyl)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39450592
• LogD (pH = 7.4): 0.42265207
• Log P: 0.42302516
• 摩尔折射率: 91.5928 cm^3
• 极化性: 34.487747 Å^3
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.07
• 极化表面积: 103.59 Å^2
• 可自由旋转的化学键: 4