N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide

• ChemBase ID: 628004
• Molecular Formular: C18H20N4O3
• Molecular Mass: 340.3764
• Monoisotopic Mass: 340.15354052
• SMILES: n12nc(cc1CNCCC2)CCC(=O)Nc1cc2C(=O)OCc2cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)OC2)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H20N4O3/c23-17(20-13-3-2-12-11-25-18(24)16(12)9-13)5-4-14-8-15-10-19-6-1-7-22(15)21-14/h2-3,8-9,19H,1,4-7,10-11H2,(H,20,23)
• InChIKey: VIIHEULLAHZOHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• IUPAC Traditional name: N-(3-oxo-1H-2-benzofuran-5-yl)-3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanamide
• Synonyms: N-(3-oxo-1,3-dihydro-2-benzofuran-5-yl)-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.722362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.182706
• LogD (pH = 7.4): -0.56128025
• Log P: 0.7131297
• Molar Refractivity: 105.3253 cm^3
• Polarizability: 35.23966 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -2.93
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 4