N-methyl-2-(methylsulfanyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide

• ChemBase编号: 605855
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n1c(noc1C(C)C)CN(C(=O)c1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1C(=O)N(Cc1noc(n1)C(C)C)C
• InChI: InChI=1S/C15H19N3O2S/c1-10(2)14-16-13(17-20-14)9-18(3)15(19)11-7-5-6-8-12(11)21-4/h5-8,10H,9H2,1-4H3
• InChIKey: YTSRUNUOIBYIQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}benzamide
• IUPAC传统名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(methylsulfanyl)benzamide
• 别名: N-[(5-isopropyl-1,2,4-oxadiazol-3-yl)methyl]-N-methyl-2-(methylthio)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2899268
• LogD (pH = 7.4): 3.2899268
• Log P: 3.2899268
• 摩尔折射率: 86.0702 cm^3
• 极化性: 31.894867 Å^3
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.87
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 5