3-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 773752
• Molecular Formular: C16H16N4O4
• Molecular Mass: 328.32264
• Monoisotopic Mass: 328.11715501
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1Cc2c(C1)cnn2CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C16H16N4O4/c21-6-5-20-13-9-18(8-11(13)7-17-20)15(22)10-19-12-3-1-2-4-14(12)24-16(19)23/h1-4,7,21H,5-6,8-10H2
• InChIKey: OXQZDLRMJUYJLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[1-(2-hydroxyethyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[1-(2-hydroxyethyl)-4H,6H-pyrrolo[3,4-c]pyrazol-5-yl]-2-oxoethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[1-(2-hydroxyethyl)-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-yl]-2-oxoethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.912178
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5525059
• LogD (pH = 7.4): -0.55245554
• Log P: -0.5524549
• Molar Refractivity: 95.3207 cm^3
• Polarizability: 31.867338 Å^3
• Polar Surface Area: 87.9 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: -0.34
• LOG S: -2.61
• Polar Surface Area: 93.5 Å^2
• Rotatable Bonds: 4