N-(3-{[(2-fluoroethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase ID: 655413
• Molecular Formular: C13H17FN2O3
• Molecular Mass: 268.2840832
• Monoisotopic Mass: 268.12232063
• SMILES: C(=O)(Nc1cc(OCC(=O)NCCF)ccc1)CC
• Canonical SMILES: FCCNC(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C13H17FN2O3/c1-2-12(17)16-10-4-3-5-11(8-10)19-9-13(18)15-7-6-14/h3-5,8H,2,6-7,9H2,1H3,(H,15,18)(H,16,17)
• InChIKey: DUNVXVDMRXEDLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2-fluoroethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{[(2-fluoroethyl)carbamoyl]methoxy}phenyl)propanamide
• Synonyms: N-(3-{2-[(2-fluoroethyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.937202
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8495273
• LogD (pH = 7.4): 0.84952617
• Log P: 0.8495273
• Molar Refractivity: 69.4148 cm^3
• Polarizability: 26.072462 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.78
• LOG S: -1.82
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 6