4-[5-(1,2-oxazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine

• ChemBase ID: 323260
• Molecular Formular: C16H19N5O4
• Molecular Mass: 345.35316
• Monoisotopic Mass: 345.14370411
• SMILES: c1(nn2c(c1)CN(C(=O)c1nocc1)CCC2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1nocc1)N1CCOCC1
• InChI: InChI=1S/C16H19N5O4/c22-15(13-2-7-25-18-13)20-3-1-4-21-12(11-20)10-14(17-21)16(23)19-5-8-24-9-6-19/h2,7,10H,1,3-6,8-9,11H2
• InChIKey: RJRDQYLQBMJDRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(1,2-oxazole-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• IUPAC Traditional name: 4-[5-(1,2-oxazole-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]morpholine
• Synonyms: 5-(isoxazol-3-ylcarbonyl)-2-(morpholin-4-ylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5522556
• LogD (pH = 7.4): -0.5522547
• Log P: -0.5522546
• Molar Refractivity: 99.864 cm^3
• Polarizability: 32.54341 Å^3
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -4.3
• LOG S: 0.46
• Polar Surface Area: 93.7 Å^2
• Rotatable Bonds: 2