1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(methylsulfanyl)propan-1-one

• ChemBase ID: 344318
• Molecular Formular: C16H24N2OS
• Molecular Mass: 292.43956
• Monoisotopic Mass: 292.1609344
• SMILES: N1(C(=O)CCSC)CCN(c2c(C)cccc2)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCN(CC1)c1ccccc1C
• InChI: InChI=1S/C16H24N2OS/c1-14-6-3-4-7-15(14)17-9-5-10-18(12-11-17)16(19)8-13-20-2/h3-4,6-7H,5,8-13H2,1-2H3
• InChIKey: PKDIWWMZPNMASU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(methylsulfanyl)propan-1-one
• IUPAC Traditional name: 1-[4-(2-methylphenyl)-1,4-diazepan-1-yl]-3-(methylsulfanyl)propan-1-one
• Synonyms: 1-(2-methylphenyl)-4-[3-(methylthio)propanoyl]-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6598957
• LogD (pH = 7.4): 2.7849755
• Log P: 2.786828
• Molar Refractivity: 87.7957 cm^3
• Polarizability: 33.34913 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: 1
• H Donor: 0
• Log P: 2.7
• LOG S: -3.64
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4