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

• ChemBase编号: 664482
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc2c([nH]1)cccc2)NC(=O)CN(Cc1nc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(n1)CN(CC(=O)Nc1nc2c([nH]1)cccc2)C)C
• InChI: InChI=1S/C17H22N6O2/c1-11(2)8-14-20-16(25-22-14)10-23(3)9-15(24)21-17-18-12-6-4-5-7-13(12)19-17/h4-7,11H,8-10H2,1-3H3,(H2,18,19,21,24)
• InChIKey: JSQIWDPQDWCAEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.552865
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.7075
• LogD (pH = 7.4): 2.8054812
• Log P: 2.8097816
• 摩尔折射率: 95.6904 cm^3
• 极化性: 36.729843 Å^3
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.71
• 极化表面积: 99.94 Å^2
• 可自由旋转的化学键: 7