1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

• ChemBase ID: 446235
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: c1(nc(on1)CN1CCN(C2Cc3c(C2)cccc3)CCC1)c1nccnc1
• Canonical SMILES: c1ncc(nc1)c1noc(n1)CN1CCCN(CC1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H24N6O/c1-2-5-17-13-18(12-16(17)4-1)27-9-3-8-26(10-11-27)15-20-24-21(25-28-20)19-14-22-6-7-23-19/h1-2,4-7,14,18H,3,8-13,15H2
• InChIKey: VGXHYVKEUWVUOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(pyrazin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane
• Synonyms: 1-(2,3-dihydro-1H-inden-2-yl)-4-{[3-(2-pyrazinyl)-1,2,4-oxadiazol-5-yl]methyl}-1,4-diazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.1908243
• LogD (pH = 7.4): 0.41710505
• Log P: 2.160057
• Molar Refractivity: 118.532 cm^3
• Polarizability: 41.548542 Å^3
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.41
• LOG S: -1.46
• Polar Surface Area: 71.18 Å^2
• Rotatable Bonds: 4