N-(3-{[(1-hydroxybutan-2-yl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase ID: 600838
• Molecular Formular: C15H22N2O4
• Molecular Mass: 294.34618
• Monoisotopic Mass: 294.15795719
• SMILES: C(=O)(NC(CO)CC)COc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(NC(=O)COc1cccc(c1)NC(=O)CC)CO
• InChI: InChI=1S/C15H22N2O4/c1-3-11(9-18)16-15(20)10-21-13-7-5-6-12(8-13)17-14(19)4-2/h5-8,11,18H,3-4,9-10H2,1-2H3,(H,16,20)(H,17,19)
• InChIKey: DSIKYBDTEGHXGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(1-hydroxybutan-2-yl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{[(1-hydroxybutan-2-yl)carbamoyl]methoxy}phenyl)propanamide
• Synonyms: N-[3-(2-{[1-(hydroxymethyl)propyl]amino}-2-oxoethoxy)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2942095
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.89753294
• LogD (pH = 7.4): 0.8975324
• Log P: 0.89753294
• Molar Refractivity: 80.0497 cm^3
• Polarizability: 30.632742 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.04
• LOG S: -2.23
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 8