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

• ChemBase编号: 613564
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1c(noc1C1CCCC1)CN(Cc1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1CN(Cc1noc(n1)C1CCCC1)C
• InChI: InChI=1S/C17H23N3OS/c1-20(11-14-9-5-6-10-15(14)22-2)12-16-18-17(21-19-16)13-7-3-4-8-13/h5-6,9-10,13H,3-4,7-8,11-12H2,1-2H3
• InChIKey: JXCOKXXLBHELIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.066132
• LogD (pH = 7.4): 4.3382535
• Log P: 4.3431053
• 摩尔折射率: 93.1409 cm^3
• 极化性: 35.359913 Å^3
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -3.77
• 极化表面积: 42.16 Å^2
• 可自由旋转的化学键: 6