2-(furan-2-yl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azepane

• ChemBase ID: 330239
• Molecular Formular: C17H21NO3S
• Molecular Mass: 319.41854
• Monoisotopic Mass: 319.12421454
• SMILES: N1(C(=O)c2oc(cc2)CSC)C(c2occc2)CCCCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCCCC1c1ccco1
• InChI: InChI=1S/C17H21NO3S/c1-22-12-13-8-9-16(21-13)17(19)18-10-4-2-3-6-14(18)15-7-5-11-20-15/h5,7-9,11,14H,2-4,6,10,12H2,1H3
• InChIKey: CERWNXSRFZIVHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(furan-2-yl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azepane
• IUPAC Traditional name: 2-(furan-2-yl)-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}azepane
• Synonyms: 2-(2-furyl)-1-{5-[(methylthio)methyl]-2-furoyl}azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.106029
• LogD (pH = 7.4): 3.106029
• Log P: 3.106029
• Molar Refractivity: 88.2644 cm^3
• Polarizability: 33.565838 Å^3
• Polar Surface Area: 46.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.05
• LOG S: -4.13
• Polar Surface Area: 46.59 Å^2
• Rotatable Bonds: 4