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

• ChemBase编号: 772836
• 分子式: C16H18N6O2S
• 平均质量: 358.41812
• 单一同位素质量: 358.12119485
• SMILES: n1c(noc1C)CN(Cc1ccc(C(=O)Nc2ncns2)cc1)CC
• Canonical SMILES: CCN(Cc1noc(n1)C)Cc1ccc(cc1)C(=O)Nc1ncns1
• InChI: InChI=1S/C16H18N6O2S/c1-3-22(9-14-19-11(2)24-21-14)8-12-4-6-13(7-5-12)15(23)20-16-17-10-18-25-16/h4-7,10H,3,8-9H2,1-2H3,(H,17,18,20,23)
• InChIKey: CQMIQAWRZCSQRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.468921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9228301
• LogD (pH = 7.4): 2.3417811
• Log P: 2.3512454
• 摩尔折射率: 98.5579 cm^3
• 极化性: 35.30493 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: 1.19
• LOG S: -2.83
• 极化表面积: 97.04 Å^2
• 可自由旋转的化学键: 7