{[3-(methylsulfanyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine

• ChemBase ID: 452332
• Molecular Formular: C19H24N2OS
• Molecular Mass: 328.47166
• Monoisotopic Mass: 328.1609344
• SMILES: N(Cc1cc(SC)ccc1)(Cc1ccncc1)CC1OCCC1
• Canonical SMILES: CSc1cccc(c1)CN(Cc1ccncc1)CC1CCCO1
• InChI: InChI=1S/C19H24N2OS/c1-23-19-6-2-4-17(12-19)14-21(15-18-5-3-11-22-18)13-16-7-9-20-10-8-16/h2,4,6-10,12,18H,3,5,11,13-15H2,1H3
• InChIKey: NWIPCQZJKQZLME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(methylsulfanyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: {[3-(methylsulfanyl)phenyl]methyl}(oxolan-2-ylmethyl)(pyridin-4-ylmethyl)amine
• Synonyms: 1-[3-(methylthio)phenyl]-N-(pyridin-4-ylmethyl)-N-(tetrahydrofuran-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0755588
• LogD (pH = 7.4): 2.8301854
• Log P: 3.4682493
• Molar Refractivity: 98.07 cm^3
• Polarizability: 38.305267 Å^3
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -1.81
• Polar Surface Area: 25.36 Å^2
• Rotatable Bonds: 7