3-(azetidine-1-carbonyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1-sulfonamide

• ChemBase ID: 728599
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N(Cc1nc(no1)CC)CC)c1cc(C(=O)N2CCC2)ccc1
• Canonical SMILES: CCN(S(=O)(=O)c1cccc(c1)C(=O)N1CCC1)Cc1onc(n1)CC
• InChI: InChI=1S/C17H22N4O4S/c1-3-15-18-16(25-19-15)12-21(4-2)26(23,24)14-8-5-7-13(11-14)17(22)20-9-6-10-20/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3
• InChIKey: XVFGAQPDQGRHJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(azetidine-1-carbonyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzene-1-sulfonamide
• IUPAC Traditional name: 3-(azetidine-1-carbonyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide
• Synonyms: 3-(azetidin-1-ylcarbonyl)-N-ethyl-N-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]benzenesulfonamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.4865452
• LogD (pH = 7.4): 1.4865453
• Log P: 1.4865453
• Molar Refractivity: 98.3331 cm^3
• Polarizability: 37.163116 Å^3
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.93
• LOG S: -2.75
• Polar Surface Area: 96.61 Å^2
• Rotatable Bonds: 6