{[5-(oxan-2-yl)furan-2-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine

• ChemBase ID: 487104
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: c1(oc(cc1)CN(Cc1cscc1)Cc1cnccc1)C1OCCCC1
• Canonical SMILES: c1ccc(cn1)CN(Cc1ccc(o1)C1CCCCO1)Cc1cscc1
• InChI: InChI=1S/C21H24N2O2S/c1-2-10-24-20(5-1)21-7-6-19(25-21)15-23(14-18-8-11-26-16-18)13-17-4-3-9-22-12-17/h3-4,6-9,11-12,16,20H,1-2,5,10,13-15H2
• InChIKey: MSWLTVBUGWJMOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[5-(oxan-2-yl)furan-2-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• IUPAC Traditional name: {[5-(oxan-2-yl)furan-2-yl]methyl}(pyridin-3-ylmethyl)(thiophen-3-ylmethyl)amine
• Synonyms: (pyridin-3-ylmethyl){[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}(3-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.103934
• LogD (pH = 7.4): 3.5220687
• Log P: 3.692516
• Molar Refractivity: 104.4225 cm^3
• Polarizability: 40.338043 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.11
• LOG S: -2.23
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 7