3-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-oxopropyl)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 407581
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1Cc2n(cnc2)CC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCn3c(C1)cnc3)c(=O)o2
• InChI: InChI=1S/C17H18N4O3/c1-12-2-3-15-14(8-12)21(17(23)24-15)5-4-16(22)19-6-7-20-11-18-9-13(20)10-19/h2-3,8-9,11H,4-7,10H2,1H3
• InChIKey: FXCZOGHDJCJQST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{5H,6H,7H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-oxopropyl)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(3-{5H,6H,8H-imidazo[1,5-a]pyrazin-7-yl}-3-oxopropyl)-5-methyl-1,3-benzoxazol-2-one
• Synonyms: 3-[3-(5,6-dihydroimidazo[1,5-a]pyrazin-7(8H)-yl)-3-oxopropyl]-5-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.16955052
• LogD (pH = 7.4): 0.6108602
• Log P: 0.642675
• Molar Refractivity: 87.1935 cm^3
• Polarizability: 33.04744 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -2.12
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 3