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

• ChemBase编号: 524923
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(nc2n(c1)CCNC2)C(=O)N(Cc1cc(no1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn2c(n1)CNCC2)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-22(18(24)16-12-23-8-7-19-10-17(23)20-16)11-14-9-15(21-25-14)13-5-3-2-4-6-13/h2-6,9,12,19H,7-8,10-11H2,1H3
• InChIKey: JGPVUJPQBXKRCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.15484953
• LogD (pH = 7.4): 1.2035192
• Log P: 1.2643803
• 摩尔折射率: 93.7116 cm^3
• 极化性: 36.430218 Å^3
• 极化表面积: 76.19 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: -0.6
• LOG S: -2.46
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 4