{[3-(3-fluorophenyl)oxolan-3-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amine

• ChemBase编号: 468299
• 分子式: C19H22FNOS
• 平均质量: 331.4474832
• 单一同位素质量: 331.14061355
• SMILES: C1(c2cc(F)ccc2)(CNCc2ccc(SC)cc2)COCC1
• Canonical SMILES: CSc1ccc(cc1)CNCC1(COCC1)c1cccc(c1)F
• InChI: InChI=1S/C19H22FNOS/c1-23-18-7-5-15(6-8-18)12-21-13-19(9-10-22-14-19)16-3-2-4-17(20)11-16/h2-8,11,21H,9-10,12-14H2,1H3
• InChIKey: GTQTZFAFQKGDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• IUPAC传统名: {[3-(3-fluorophenyl)oxolan-3-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})amine
• 别名: 1-[3-(3-fluorophenyl)tetrahydro-3-furanyl]-N-[4-(methylthio)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.7585279
• LogD (pH = 7.4): 1.7574139
• Log P: 3.9474442
• 摩尔折射率: 95.3129 cm^3
• 极化性: 36.9114 Å^3
• 极化表面积: 21.26 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: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -3.68
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 6