N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide

• ChemBase编号: 636577
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: O=C(c1cn2c(n1)CNCC2)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C17H17N5O2/c23-16(14-10-22-7-6-18-9-15(22)21-14)19-8-13-11-24-17(20-13)12-4-2-1-3-5-12/h1-5,10-11,18H,6-9H2,(H,19,23)
• InChIKey: JFMJXABKKAVIOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• IUPAC传统名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5H,6H,7H,8H-imidazo[1,2-a]pyrazine-2-carboxamide
• 别名: N-[(2-phenyl-1,3-oxazol-4-yl)methyl]-5,6,7,8-tetrahydroimidazo[1,2-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044443
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.33958343
• LogD (pH = 7.4): 0.7101732
• Log P: 0.7712155
• 摩尔折射率: 98.02 cm^3
• 极化性: 33.921127 Å^3
• 极化表面积: 84.98 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: 2
• Log P: 0.82
• LOG S: -2.26
• 极化表面积: 84.98 Å^2
• 可自由旋转的化学键: 4