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

• ChemBase ID: 614550
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(=O)n(c2c(o1)cc(NC(=O)CCc1nn3c(c1)CNCCC3)cc2)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)oc(=O)n2C)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H21N5O3/c1-22-15-5-3-12(10-16(15)26-18(22)25)20-17(24)6-4-13-9-14-11-19-7-2-8-23(14)21-13/h3,5,9-10,19H,2,4,6-8,11H2,1H3,(H,20,24)
• InChIKey: WCCGDQYIBRBZPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.773169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5149636
• LogD (pH = 7.4): -0.89353764
• Log P: 0.3808723
• Molar Refractivity: 108.0675 cm^3
• Polarizability: 36.38783 Å^3
• Polar Surface Area: 88.49 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: -3.16
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 4