methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(methylsulfanyl)phenyl]methyl}amine

• ChemBase编号: 589056
• 分子式: C13H17N3OS
• 平均质量: 263.35858
• 单一同位素质量: 263.10923318
• SMILES: c1(nnc(o1)C)CN(Cc1ccc(SC)cc1)C
• Canonical SMILES: CSc1ccc(cc1)CN(Cc1nnc(o1)C)C
• InChI: InChI=1S/C13H17N3OS/c1-10-14-15-13(17-10)9-16(2)8-11-4-6-12(18-3)7-5-11/h4-7H,8-9H2,1-3H3
• InChIKey: SOCXCKVBLIGZKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(methylsulfanyl)phenyl]methyl}amine
• IUPAC传统名: methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]{[4-(methylsulfanyl)phenyl]methyl}amine
• 别名: N-methyl-1-(5-methyl-1,3,4-oxadiazol-2-yl)-N-[4-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.43746287
• LogD (pH = 7.4): 1.3974022
• Log P: 1.4450037
• 摩尔折射率: 76.6655 cm^3
• 极化性: 28.72126 Å^3
• 极化表面积: 42.16 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: 2.33
• LOG S: -2.1
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 5