N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxoazepan-1-yl)acetamide

• ChemBase ID: 711610
• Molecular Formular: C17H24N2O2S
• Molecular Mass: 320.44966
• Monoisotopic Mass: 320.15584902
• SMILES: N1(C(=O)CCCCC1)CC(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)CN1CCCCCC1=O)C
• InChI: InChI=1S/C17H24N2O2S/c1-18(12-14-7-6-8-15(11-14)22-2)17(21)13-19-10-5-3-4-9-16(19)20/h6-8,11H,3-5,9-10,12-13H2,1-2H3
• InChIKey: JXOZGJBJMDNZAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxoazepan-1-yl)acetamide
• IUPAC Traditional name: N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2-(2-oxoazepan-1-yl)acetamide
• Synonyms: N-methyl-N-[3-(methylthio)benzyl]-2-(2-oxoazepan-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.465954
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0042872
• LogD (pH = 7.4): 2.0042872
• Log P: 2.0042872
• Molar Refractivity: 91.4283 cm^3
• Polarizability: 35.311306 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.27
• LOG S: -3.48
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5