1-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}sulfonyl)azepane

• ChemBase ID: 489964
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(N1C(c2nc(no2)c2ncccc2)CCC1)N1CCCCCC1
• Canonical SMILES: O=S(=O)(N1CCCC1c1onc(n1)c1ccccn1)N1CCCCCC1
• InChI: InChI=1S/C17H23N5O3S/c23-26(24,21-11-5-1-2-6-12-21)22-13-7-9-15(22)17-19-16(20-25-17)14-8-3-4-10-18-14/h3-4,8,10,15H,1-2,5-7,9,11-13H2
• InChIKey: OAQFYYNIURNMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl}sulfonyl)azepane
• IUPAC Traditional name: 1-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidin-1-ylsulfonyl}azepane
• Synonyms: 1-({2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]-1-pyrrolidinyl}sulfonyl)azepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.0657966
• LogD (pH = 7.4): 2.0657976
• Log P: 2.0657976
• Molar Refractivity: 107.8956 cm^3
• Polarizability: 38.665657 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.47
• LOG S: -2.35
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 2