2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide

• ChemBase编号: 844322
• 分子式: C18H16N6O2
• 平均质量: 348.35864
• 单一同位素质量: 348.13347378
• SMILES: c1(nc(oc1)Cn1cnc2c1cccc2)C(=O)NCc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1coc(n1)Cn1cnc2c1cccc2
• InChI: InChI=1S/C18H16N6O2/c1-12-6-20-13(7-19-12)8-21-18(25)15-10-26-17(23-15)9-24-11-22-14-4-2-3-5-16(14)24/h2-7,10-11H,8-9H2,1H3,(H,21,25)
• InChIKey: RJXBVYNFDWZSQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-1,3-benzodiazol-1-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• IUPAC传统名: 2-(1,3-benzodiazol-1-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide
• 别名: 2-(1H-benzimidazol-1-ylmethyl)-N-[(5-methylpyrazin-2-yl)methyl]-1,3-oxazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.20998
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09278489
• LogD (pH = 7.4): 0.17936179
• Log P: 0.18484803
• 摩尔折射率: 92.4854 cm^3
• 极化性: 36.235744 Å^3
• 极化表面积: 98.73 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: 1
• Log P: -0.14
• LOG S: -2.93
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5