N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine

• ChemBase编号: 350644
• 分子式: C21H27NO2S
• 平均质量: 357.50958
• 单一同位素质量: 357.17625011
• SMILES: N(C1CC1)(Cc1cc(c(cc1)OC)COC)Cc1ccc(SC)cc1
• Canonical SMILES: COCc1cc(ccc1OC)CN(C1CC1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C21H27NO2S/c1-23-15-18-12-17(6-11-21(18)24-2)14-22(19-7-8-19)13-16-4-9-20(25-3)10-5-16/h4-6,9-12,19H,7-8,13-15H2,1-3H3
• InChIKey: BQDOPDWVCQJRBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC传统名: N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• 别名: N-[4-methoxy-3-(methoxymethyl)benzyl]-N-[4-(methylthio)benzyl]cyclopropanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5822848
• LogD (pH = 7.4): 3.3348882
• Log P: 4.451003
• 摩尔折射率: 107.2137 cm^3
• 极化性: 41.716 Å^3
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.35
• LOG S: -4.52
• 极化表面积: 21.7 Å^2
• 可自由旋转的化学键: 9