[(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 643304
• Molecular Formular: C22H26N2O2S
• Molecular Mass: 382.51904
• Monoisotopic Mass: 382.17149908
• SMILES: c1(oc(cc1)CN(Cc1sc(cc1)C)Cc1ccncc1)C1OCCCC1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1ccncc1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C22H26N2O2S/c1-17-5-7-20(27-17)16-24(14-18-9-11-23-12-10-18)15-19-6-8-22(26-19)21-4-2-3-13-25-21/h5-12,21H,2-4,13-16H2,1H3
• InChIKey: WFCZSDMZYOIIGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(5-methylthiophen-2-yl)methyl]({[5-(oxan-2-yl)furan-2-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: 1-(5-methyl-2-thienyl)-N-(pyridin-4-ylmethyl)-N-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.431888
• LogD (pH = 7.4): 4.089321
• Log P: 4.470816
• Molar Refractivity: 109.2629 cm^3
• Polarizability: 42.101505 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: 3.61
• LOG S: -2.76
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 7