1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one

• ChemBase ID: 334995
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(noc1CCC(=O)N1Cc2n(cnc2)CCC1)c1ccccc1
• Canonical SMILES: O=C(N1CCCn2c(C1)cnc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c24-17(22-9-4-10-23-13-19-11-15(23)12-22)8-7-16-20-18(21-25-16)14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10,12H2
• InChIKey: PGGHSFAHUIEIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC Traditional name: 1-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• Synonyms: 8-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propanoyl]-6,7,8,9-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8125955
• LogD (pH = 7.4): 1.3464627
• Log P: 1.3822721
• Molar Refractivity: 104.2728 cm^3
• Polarizability: 35.499195 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.65
• LOG S: -3.07
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4