3-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase ID: 574548
• Molecular Formular: C18H27N5O3
• Molecular Mass: 361.43868
• Monoisotopic Mass: 361.21138975
• SMILES: n12nc(cc1CNCCC2)CCC(=O)N1CCC(N2C(=O)OCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)N1CCOC1=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H27N5O3/c24-17(3-2-14-12-16-13-19-6-1-7-23(16)20-14)21-8-4-15(5-9-21)22-10-11-26-18(22)25/h12,15,19H,1-11,13H2
• InChIKey: RVISWUBAUFWMJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[1-(3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}propanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• Synonyms: 3-{1-[3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanoyl]-4-piperidinyl}-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.8298364
• LogD (pH = 7.4): -2.2084103
• Log P: -0.9340003
• Molar Refractivity: 107.4606 cm^3
• Polarizability: 37.178425 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.68
• LOG S: -2.56
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4