2-[(4-chlorophenyl)sulfanyl]-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one

• ChemBase ID: 763352
• Molecular Formular: C15H20ClNO3S
• Molecular Mass: 329.8422
• Monoisotopic Mass: 329.08524219
• SMILES: N1(C(=O)CSc2ccc(Cl)cc2)CCC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(CC1)C(=O)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C15H20ClNO3S/c16-12-2-4-13(5-3-12)21-10-14(19)17-8-1-6-15(20,11-18)7-9-17/h2-5,18,20H,1,6-11H2
• InChIKey: DOOGUBZEAWZBEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
• Synonyms: 1-{[(4-chlorophenyl)thio]acetyl}-4-(hydroxymethyl)-4-azepanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.835813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0816555
• LogD (pH = 7.4): 1.0816554
• Log P: 1.0816555
• Molar Refractivity: 86.0203 cm^3
• Polarizability: 33.565994 Å^3
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.95
• LOG S: -3.27
• Polar Surface Area: 60.77 Å^2
• Rotatable Bonds: 4