N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]methoxy}phenyl)propanamide

• ChemBase ID: 440499
• Molecular Formular: C20H30N2O4
• Molecular Mass: 362.4632
• Monoisotopic Mass: 362.22055745
• SMILES: N(C(=O)COc1cc(NC(=O)CC)ccc1)(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)C(=O)COc1cccc(c1)NC(=O)CC
• InChI: InChI=1S/C20H30N2O4/c1-5-18(23)21-15-8-7-9-17(12-15)25-14-19(24)22(6-2)16-10-11-26-20(3,4)13-16/h7-9,12,16H,5-6,10-11,13-14H2,1-4H3,(H,21,23)
• InChIKey: FGUAVHDCVFUNFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]methoxy}phenyl)propanamide
• IUPAC Traditional name: N-(3-{[(2,2-dimethyloxan-4-yl)(ethyl)carbamoyl]methoxy}phenyl)propanamide
• Synonyms: N-(3-{2-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]-2-oxoethoxy}phenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.791276
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8873594
• LogD (pH = 7.4): 1.8873591
• Log P: 1.8873594
• Molar Refractivity: 101.9924 cm^3
• Polarizability: 39.164276 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.15
• LOG S: -3.68
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7