4-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 387855
• Molecular Formular: C15H22ClNO4S
• Molecular Mass: 347.85748
• Monoisotopic Mass: 347.09580687
• SMILES: S1(=O)(=O)CCN(Cc2c(c(cc(c2)Cl)OC)OC(C)C)CC1
• Canonical SMILES: COc1cc(Cl)cc(c1OC(C)C)CN1CCS(=O)(=O)CC1
• InChI: InChI=1S/C15H22ClNO4S/c1-11(2)21-15-12(8-13(16)9-14(15)20-3)10-17-4-6-22(18,19)7-5-17/h8-9,11H,4-7,10H2,1-3H3
• InChIKey: BBFYYFNKIVYLTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[5-chloro-3-methoxy-2-(propan-2-yloxy)phenyl]methyl}-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-[(5-chloro-2-isopropoxy-3-methoxyphenyl)methyl]-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(5-chloro-2-isopropoxy-3-methoxybenzyl)thiomorpholine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6369914
• LogD (pH = 7.4): 1.6370833
• Log P: 1.6370845
• Molar Refractivity: 87.1011 cm^3
• Polarizability: 35.1383 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.04
• LOG S: -2.47
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5