N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 435739
• Molecular Formular: C19H23N5O5
• Molecular Mass: 401.41642
• Monoisotopic Mass: 401.16991886
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCCN1C(=O)OCC1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCCN1CCOC1=O)CCOc1ccccc1
• InChI: InChI=1S/C19H23N5O5/c25-17(6-10-28-16-4-2-1-3-5-16)22-15-12-21-24(13-15)14-18(26)20-7-8-23-9-11-29-19(23)27/h1-5,12-13H,6-11,14H2,(H,20,26)(H,22,25)
• InChIKey: SDPJVXJSMRLLER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-[1-(2-oxo-2-{[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771169
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.019262964
• LogD (pH = 7.4): -0.019263405
• Log P: -0.019245638
• Molar Refractivity: 115.2343 cm^3
• Polarizability: 39.512115 Å^3
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.04
• LOG S: -3.5
• Polar Surface Area: 114.79 Å^2
• Rotatable Bonds: 10