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

• ChemBase编号: 456501
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(onc1C)CN(Cc1ccc(C(=O)Nc2snnc2)cc1)CC
• Canonical SMILES: CCN(Cc1onc(n1)C)Cc1ccc(cc1)C(=O)Nc1cnns1
• InChI: InChI=1S/C16H18N6O2S/c1-3-22(10-14-18-11(2)20-24-14)9-12-4-6-13(7-5-12)16(23)19-15-8-17-21-25-15/h4-8H,3,9-10H2,1-2H3,(H,19,23)
• InChIKey: OCHDBYDVIREXGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.002428
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8715128
• LogD (pH = 7.4): 1.8155241
• Log P: 1.8610651
• 摩尔折射率: 97.5208 cm^3
• 极化性: 35.307816 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: 1.23
• LOG S: -2.87
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7