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

• ChemBase编号: 777686
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(noc1CC)CN(Cc1cc(C(=O)Nc2snnc2)ccc1)C
• Canonical SMILES: CCc1onc(n1)CN(Cc1cccc(c1)C(=O)Nc1cnns1)C
• InChI: InChI=1S/C16H18N6O2S/c1-3-14-18-13(20-24-14)10-22(2)9-11-5-4-6-12(7-11)16(23)19-15-8-17-21-25-15/h4-8H,3,9-10H2,1-2H3,(H,19,23)
• InChIKey: UQKYMRMQOZNPEQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.978468
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.000067
• LogD (pH = 7.4): 2.1578076
• Log P: 2.160251
• 摩尔折射率: 97.3991 cm^3
• 极化性: 35.308002 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: 1.35
• LOG S: -2.97
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7