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

• ChemBase编号: 575047
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(nc2n(c1)CCNC2)C(=O)NCc1noc(c1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1onc(c1)CNC(=O)c1cn2c(n1)CNCC2
• InChI: InChI=1S/C18H19N5O3/c1-25-14-4-2-12(3-5-14)16-8-13(22-26-16)9-20-18(24)15-11-23-7-6-19-10-17(23)21-15/h2-5,8,11,19H,6-7,9-10H2,1H3,(H,20,24)
• InChIKey: ZOJGHCWCVQFPKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.028315
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5321437
• LogD (pH = 7.4): 0.5176122
• Log P: 0.5786545
• 摩尔折射率: 95.1279 cm^3
• 极化性: 37.118156 Å^3
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.26
• LOG S: -3.31
• 极化表面积: 94.21 Å^2
• 可自由旋转的化学键: 5