4-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

• ChemBase编号: 741711
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c1(ncn(n1)C)NC(=O)c1ccc(CN(Cc2nc(on2)CC)C)cc1
• Canonical SMILES: CCc1onc(n1)CN(Cc1ccc(cc1)C(=O)Nc1ncn(n1)C)C
• InChI: InChI=1S/C17H21N7O2/c1-4-15-19-14(22-26-15)10-23(2)9-12-5-7-13(8-6-12)16(25)20-17-18-11-24(3)21-17/h5-8,11H,4,9-10H2,1-3H3,(H,20,21,25)
• InChIKey: ZIFRUWUOYBCVDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide
• IUPAC传统名: 4-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1-methyl-1,2,4-triazol-3-yl)benzamide
• 别名: 4-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-N-(1-methyl-1H-1,2,4-triazol-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 10.929658
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8090954
• LogD (pH = 7.4): 2.087427
• Log P: 2.0925577
• 摩尔折射率: 111.9647 cm^3
• 极化性: 36.0321 Å^3
• 极化表面积: 101.97 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: 7
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.52
• 极化表面积: 101.97 Å^2
• 可自由旋转的化学键: 7