2-[(2-chlorophenyl)methyl]-4-(thiophene-3-carbonyl)morpholine

• ChemBase ID: 728496
• Molecular Formular: C16H16ClNO2S
• Molecular Mass: 321.82174
• Monoisotopic Mass: 321.05902744
• SMILES: C(=O)(N1CC(Cc2c(Cl)cccc2)OCC1)c1cscc1
• Canonical SMILES: O=C(c1ccsc1)N1CCOC(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H16ClNO2S/c17-15-4-2-1-3-12(15)9-14-10-18(6-7-20-14)16(19)13-5-8-21-11-13/h1-5,8,11,14H,6-7,9-10H2
• InChIKey: HDOXLQIPTZFXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chlorophenyl)methyl]-4-(thiophene-3-carbonyl)morpholine
• IUPAC Traditional name: 2-[(2-chlorophenyl)methyl]-4-(thiophene-3-carbonyl)morpholine
• Synonyms: 2-(2-chlorobenzyl)-4-(3-thienylcarbonyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5101259
• LogD (pH = 7.4): 3.5101259
• Log P: 3.5101259
• Molar Refractivity: 84.9527 cm^3
• Polarizability: 32.48528 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.35
• LOG S: -4.32
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3