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

• ChemBase ID: 350644
• Molecular Formular: C21H27NO2S
• Molecular Mass: 357.50958
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• IUPAC Traditional name: N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-N-{[4-(methylsulfanyl)phenyl]methyl}cyclopropanamine
• Synonyms: N-[4-methoxy-3-(methoxymethyl)benzyl]-N-[4-(methylthio)benzyl]cyclopropanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5822848
• LogD (pH = 7.4): 3.3348882
• Log P: 4.451003
• Molar Refractivity: 107.2137 cm^3
• Polarizability: 41.716 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.35
• LOG S: -4.52
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 9