N,5-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazine-2-carboxamide

• ChemBase编号: 574645
• 分子式: C17H16N4O2
• 平均质量: 308.33454
• 单一同位素质量: 308.12732577
• SMILES: n1c(cc(o1)CN(C(=O)c1ncc(nc1)C)C)c1ccccc1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(Cc1onc(c1)c1ccccc1)C
• InChI: InChI=1S/C17H16N4O2/c1-12-9-19-16(10-18-12)17(22)21(2)11-14-8-15(20-23-14)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3
• InChIKey: KVNCCFZSJXUOCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-[(3-phenyl-5-isoxazolyl)methyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3952074
• LogD (pH = 7.4): 1.3952092
• Log P: 1.3952092
• 摩尔折射率: 85.5318 cm^3
• 极化性: 33.347393 Å^3
• 极化表面积: 72.12 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: 0
• Log P: 0.57
• LOG S: -1.94
• 极化表面积: 72.12 Å^2
• 可自由旋转的化学键: 4