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

• ChemBase编号: 683618
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(noc1CC)CN(Cc1ccc(C(=O)Nc2scnn2)cc1)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1ccc(cc1)C(=O)Nc1nncs1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-14-18-13(21-24-14)9-22(2)8-11-4-6-12(7-5-11)15(23)19-16-20-17-10-25-16/h4-7,10H,3,8-9H2,1-2H3,(H,19,20,23)
• InChIKey: WLFJIFFGOYFNLX-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-(1,3,4-thiadiazol-2-yl)benzamide
• IUPAC传统名: 4-({[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino}methyl)-N-(1,3,4-thiadiazol-2-yl)benzamide
• 别名: 4-{[[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl)amino]methyl}-N-1,3,4-thiadiazol-2-ylbenzamide

理论计算性质

JChem

• Acid pKa: 10.473659
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7413905
• LogD (pH = 7.4): 2.020131
• Log P: 2.025509
• 摩尔折射率: 98.7457 cm^3
• 极化性: 35.295914 Å^3
• 极化表面积: 97.04 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: 1.0
• LOG S: -2.67
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7