2-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]azepane-1-carboxamide

• ChemBase ID: 496726
• Molecular Formular: C15H22N2O2S
• Molecular Mass: 294.41238
• Monoisotopic Mass: 294.14019895
• SMILES: C(=O)(N1C(CO)CCCCC1)Nc1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)NC(=O)N1CCCCCC1CO
• InChI: InChI=1S/C15H22N2O2S/c1-20-14-8-5-6-12(10-14)16-15(19)17-9-4-2-3-7-13(17)11-18/h5-6,8,10,13,18H,2-4,7,9,11H2,1H3,(H,16,19)
• InChIKey: UNCBIDBZHGMFKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]azepane-1-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[3-(methylsulfanyl)phenyl]azepane-1-carboxamide
• Synonyms: 2-(hydroxymethyl)-N-[3-(methylthio)phenyl]azepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.157375
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6175797
• LogD (pH = 7.4): 2.617579
• Log P: 2.6175797
• Molar Refractivity: 84.8555 cm^3
• Polarizability: 32.167213 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.95
• LOG S: -3.01
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 3