3-(methoxymethyl)-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine

• ChemBase ID: 584415
• Molecular Formular: C18H23NO2S
• Molecular Mass: 317.44572
• Monoisotopic Mass: 317.14494998
• SMILES: c1(oc(cc1)CN1CC(CC1)COC)Sc1ccc(cc1)C
• Canonical SMILES: COCC1CCN(C1)Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C18H23NO2S/c1-14-3-6-17(7-4-14)22-18-8-5-16(21-18)12-19-10-9-15(11-19)13-20-2/h3-8,15H,9-13H2,1-2H3
• InChIKey: ANLCJPOJMVFFCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methoxymethyl)-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine
• IUPAC Traditional name: 3-(methoxymethyl)-1-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)pyrrolidine
• Synonyms: 3-(methoxymethyl)-1-({5-[(4-methylphenyl)thio]-2-furyl}methyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.94385576
• LogD (pH = 7.4): 2.7015624
• Log P: 3.785126
• Molar Refractivity: 92.5639 cm^3
• Polarizability: 35.98068 Å^3
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.77
• LOG S: -3.73
• Polar Surface Area: 25.61 Å^2
• Rotatable Bonds: 6