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

• ChemBase ID: 492680
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: N(C(c1ncccc1)COC)(C(=O)COc1cc(NC(=O)CC)ccc1)C
• Canonical SMILES: COCC(N(C(=O)COc1cccc(c1)NC(=O)CC)C)c1ccccn1
• InChI: InChI=1S/C20H25N3O4/c1-4-19(24)22-15-8-7-9-16(12-15)27-14-20(25)23(2)18(13-26-3)17-10-5-6-11-21-17/h5-12,18H,4,13-14H2,1-3H3,(H,22,24)
• InChIKey: YZOYVXHZYKKYEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• IUPAC Traditional name: N-[3-({[2-methoxy-1-(pyridin-2-yl)ethyl](methyl)carbamoyl}methoxy)phenyl]propanamide
• Synonyms: N-(3-{2-[(2-methoxy-1-pyridin-2-ylethyl)(methyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791186
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.613113
• LogD (pH = 7.4): 1.6253089
• Log P: 1.625467
• Molar Refractivity: 102.4336 cm^3
• Polarizability: 39.381252 Å^3
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.31
• LOG S: -1.73
• Polar Surface Area: 80.76 Å^2
• Rotatable Bonds: 9