2-{[(2-chlorophenyl)methyl]sulfanyl}-1-(4-methyl-1,4-diazepan-1-yl)ethan-1-one

• ChemBase ID: 830918
• Molecular Formular: C15H21ClN2OS
• Molecular Mass: 312.85804
• Monoisotopic Mass: 312.10631198
• SMILES: N1(C(=O)CSCc2c(Cl)cccc2)CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)C(=O)CSCc1ccccc1Cl
• InChI: InChI=1S/C15H21ClN2OS/c1-17-7-4-8-18(10-9-17)15(19)12-20-11-13-5-2-3-6-14(13)16/h2-3,5-6H,4,7-12H2,1H3
• InChIKey: WWUBYOCUYSSLCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-(4-methyl-1,4-diazepan-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{[(2-chlorophenyl)methyl]sulfanyl}-1-(4-methyl-1,4-diazepan-1-yl)ethanone
• Synonyms: 1-{[(2-chlorobenzyl)thio]acetyl}-4-methyl-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.041286234
• LogD (pH = 7.4): 1.7276009
• Log P: 2.1624575
• Molar Refractivity: 87.1216 cm^3
• Polarizability: 33.83676 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.04
• LOG S: -4.08
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4