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

• ChemBase编号: 685112
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: N(c1nccs1)C(=O)c1cc(CN(Cc2nnc(o2)CC)C)ccc1
• Canonical SMILES: CCc1nnc(o1)CN(Cc1cccc(c1)C(=O)Nc1nccs1)C
• InChI: InChI=1S/C17H19N5O2S/c1-3-14-20-21-15(24-14)11-22(2)10-12-5-4-6-13(9-12)16(23)19-17-18-7-8-25-17/h4-9H,3,10-11H2,1-2H3,(H,18,19,23)
• InChIKey: QTBAHFYEQSZMTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.153314
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3964112
• LogD (pH = 7.4): 1.9382641
• Log P: 1.95225
• 摩尔折射率: 98.7487 cm^3
• 极化性: 36.12035 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 0.82
• LOG S: -2.5
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 7