3-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-oxopropyl)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 495709
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1Cc2n(cnc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)n(CCC(=O)N1CCCn3c(C1)cnc3)c(=O)o2
• InChI: InChI=1S/C18H20N4O3/c1-13-3-4-16-15(9-13)22(18(24)25-16)8-5-17(23)20-6-2-7-21-12-19-10-14(21)11-20/h3-4,9-10,12H,2,5-8,11H2,1H3
• InChIKey: DMUFDAHACOGLGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-oxopropyl)-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(3-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-yl}-3-oxopropyl)-5-methyl-1,3-benzoxazol-2-one
• Synonyms: 3-[3-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-yl)-3-oxopropyl]-5-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22751592
• LogD (pH = 7.4): 0.67015976
• Log P: 0.7026347
• Molar Refractivity: 92.0589 cm^3
• Polarizability: 34.880974 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: 1.02
• LOG S: -2.55
• Polar Surface Area: 73.27 Å^2
• Rotatable Bonds: 3