N-(1H-1,3-benzodiazol-2-yl)-2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide

• ChemBase编号: 862944
• 分子式: C18H17N7O2
• 平均质量: 363.37328
• 单一同位素质量: 363.14437282
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1nc(no1)c1ccncc1)C
• Canonical SMILES: CN(CC(=O)Nc1nc2c([nH]1)cccc2)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C18H17N7O2/c1-25(11-16-23-17(24-27-16)12-6-8-19-9-7-12)10-15(26)22-18-20-13-4-2-3-5-14(13)21-18/h2-9H,10-11H2,1H3,(H2,20,21,22,26)
• InChIKey: SMCXYZZJYIMDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-1,3-benzodiazol-2-yl)-2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide
• IUPAC传统名: N-(1H-1,3-benzodiazol-2-yl)-2-[methyl({[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methyl})amino]acetamide
• 别名: N-1H-benzimidazol-2-yl-2-{methyl[(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methyl]amino}acetamide

理论计算性质

JChem

• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 9.552905
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7802932
• LogD (pH = 7.4): 2.0348363
• Log P: 2.0422142
• 摩尔折射率: 110.5437 cm^3
• 极化性: 38.824203 Å^3

Provided by Chembridge

• 极化表面积: 112.83 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 2
• Log P: 1.33
• LOG S: -2.98