2-[(4-methoxyphenyl)methyl]-4-(thian-4-yl)morpholine

• ChemBase ID: 622880
• Molecular Formular: C17H25NO2S
• Molecular Mass: 307.4509
• Monoisotopic Mass: 307.16060005
• SMILES: N1(CC(OCC1)Cc1ccc(cc1)OC)C1CCSCC1
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)C1CCSCC1
• InChI: InChI=1S/C17H25NO2S/c1-19-16-4-2-14(3-5-16)12-17-13-18(8-9-20-17)15-6-10-21-11-7-15/h2-5,15,17H,6-13H2,1H3
• InChIKey: HJSTZHKZVANPES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-4-(thian-4-yl)morpholine
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-4-(thian-4-yl)morpholine
• Synonyms: 2-(4-methoxybenzyl)-4-(tetrahydro-2H-thiopyran-4-yl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.1959392
• LogD (pH = 7.4): 1.9669777
• Log P: 2.7395594
• Molar Refractivity: 89.0167 cm^3
• Polarizability: 35.006878 Å^3
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.65
• LOG S: -2.9
• Polar Surface Area: 21.7 Å^2
• Rotatable Bonds: 3