N-[4-({[1-(pyridin-4-yl)propan-2-yl]carbamoyl}methoxy)phenyl]propanamide

• ChemBase ID: 675909
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: C(=O)(NC(Cc1ccncc1)C)COc1ccc(NC(=O)CC)cc1
• Canonical SMILES: CCC(=O)Nc1ccc(cc1)OCC(=O)NC(Cc1ccncc1)C
• InChI: InChI=1S/C19H23N3O3/c1-3-18(23)22-16-4-6-17(7-5-16)25-13-19(24)21-14(2)12-15-8-10-20-11-9-15/h4-11,14H,3,12-13H2,1-2H3,(H,21,24)(H,22,23)
• InChIKey: AVRMTTMPCRGIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-({[1-(pyridin-4-yl)propan-2-yl]carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[4-({[1-(pyridin-4-yl)propan-2-yl]carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-(4-{2-[(1-methyl-2-pyridin-4-ylethyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.35247
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.744369
• LogD (pH = 7.4): 1.8588398
• Log P: 1.8605745
• Molar Refractivity: 96.4441 cm^3
• Polarizability: 36.837196 Å^3
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.44
• LOG S: -1.62
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 8