{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})propylamine

• ChemBase编号: 608288
• 分子式: C18H27N3OS
• 平均质量: 333.49148
• 单一同位素质量: 333.1874835
• SMILES: c1(n(ccn1)CCOC)CN(Cc1ccc(SC)cc1)CCC
• Canonical SMILES: COCCn1ccnc1CN(Cc1ccc(cc1)SC)CCC
• InChI: InChI=1S/C18H27N3OS/c1-4-10-20(14-16-5-7-17(23-3)8-6-16)15-18-19-9-11-21(18)12-13-22-2/h5-9,11H,4,10,12-15H2,1-3H3
• InChIKey: UINSTGJUSKYZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})propylamine
• IUPAC传统名: {[1-(2-methoxyethyl)imidazol-2-yl]methyl}({[4-(methylsulfanyl)phenyl]methyl})propylamine
• 别名: N-{[1-(2-methoxyethyl)-1H-imidazol-2-yl]methyl}-N-[4-(methylthio)benzyl]propan-1-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5808289
• LogD (pH = 7.4): 3.026592
• Log P: 3.2780602
• 摩尔折射率: 99.4668 cm^3
• 极化性: 38.495045 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.18
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 10