6-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol

• ChemBase ID: 688710
• Molecular Formular: C15H23ClN2O2S
• Molecular Mass: 330.87332
• Monoisotopic Mass: 330.11687667
• SMILES: C1(O)(CNCCOC1)CNCCSCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CSCCNCC1(O)CNCCOC1
• InChI: InChI=1S/C15H23ClN2O2S/c16-14-3-1-2-13(8-14)9-21-7-5-18-11-15(19)10-17-4-6-20-12-15/h1-3,8,17-19H,4-7,9-12H2
• InChIKey: LULWWIQJXFBJMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-{[(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)amino]methyl}-1,4-oxazepan-6-ol
• Synonyms: 6-[({2-[(3-chlorobenzyl)thio]ethyl}amino)methyl]-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.303023
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.6416757
• LogD (pH = 7.4): -1.0967622
• Log P: 1.5347604
• Molar Refractivity: 88.9369 cm^3
• Polarizability: 35.46501 Å^3
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.38
• LOG S: -1.26
• Polar Surface Area: 53.52 Å^2
• Rotatable Bonds: 7