1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(furan-2-yl)azepane

• ChemBase ID: 345611
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C(c2occc2)CCCCC1
• Canonical SMILES: Cc1onc(c1S(=O)(=O)N1CCCCCC1c1ccco1)C
• InChI: InChI=1S/C15H20N2O4S/c1-11-15(12(2)21-16-11)22(18,19)17-9-5-3-4-7-13(17)14-8-6-10-20-14/h6,8,10,13H,3-5,7,9H2,1-2H3
• InChIKey: ZFSFFKSPBBOFEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-2-(furan-2-yl)azepane
• IUPAC Traditional name: 1-(dimethyl-1,2-oxazol-4-ylsulfonyl)-2-(furan-2-yl)azepane
• Synonyms: 1-[(3,5-dimethyl-4-isoxazolyl)sulfonyl]-2-(2-furyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.861525
• LogD (pH = 7.4): 1.8615272
• Log P: 1.8615272
• Molar Refractivity: 82.6092 cm^3
• Polarizability: 31.986734 Å^3
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.49
• LOG S: -3.69
• Polar Surface Area: 76.55 Å^2
• Rotatable Bonds: 2