4-[(2-chlorophenyl)methyl]-1-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-5-one

• ChemBase ID: 850800
• Molecular Formular: C20H21ClN2O2S
• Molecular Mass: 388.91094
• Monoisotopic Mass: 388.1012266
• SMILES: C(=O)(c1c(SC)cccc1)N1CCC(=O)N(Cc2c(Cl)cccc2)CC1
• Canonical SMILES: CSc1ccccc1C(=O)N1CCN(C(=O)CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN2O2S/c1-26-18-9-5-3-7-16(18)20(25)22-11-10-19(24)23(13-12-22)14-15-6-2-4-8-17(15)21/h2-9H,10-14H2,1H3
• InChIKey: AEHURNFBDRSASR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-chlorophenyl)methyl]-1-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-5-one
• IUPAC Traditional name: 4-[(2-chlorophenyl)methyl]-1-[2-(methylsulfanyl)benzoyl]-1,4-diazepan-5-one
• Synonyms: 4-(2-chlorobenzyl)-1-[2-(methylthio)benzoyl]-1,4-diazepan-5-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4118538
• LogD (pH = 7.4): 3.4118538
• Log P: 3.4118538
• Molar Refractivity: 107.5367 cm^3
• Polarizability: 41.04101 Å^3
• Polar Surface Area: 40.62 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: 3.62
• LOG S: -3.24
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 3