1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 701633
• Molecular Formular: C16H23NO3S
• Molecular Mass: 309.42372
• Monoisotopic Mass: 309.1398646
• SMILES: N1(C(=O)CCSC)CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: CSCCC(=O)N1CCOC(C1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C16H23NO3S/c1-19-14-5-3-13(4-6-14)11-15-12-17(8-9-20-15)16(18)7-10-21-2/h3-6,15H,7-12H2,1-2H3
• InChIKey: IQBUSKZEXZJONN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-{2-[(4-methoxyphenyl)methyl]morpholin-4-yl}-3-(methylsulfanyl)propan-1-one
• Synonyms: 2-(4-methoxybenzyl)-4-[3-(methylthio)propanoyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1719368
• LogD (pH = 7.4): 2.1719368
• Log P: 2.1719368
• Molar Refractivity: 85.916 cm^3
• Polarizability: 33.65193 Å^3
• Polar Surface Area: 38.77 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: 2.48
• LOG S: -2.78
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4