N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-(hydroxymethyl)morpholine-4-carboxamide

• ChemBase ID: 729844
• Molecular Formular: C21H25N3O4
• Molecular Mass: 383.4409
• Monoisotopic Mass: 383.1845063
• SMILES: C(=O)(N1C(COCC1)CO)Nc1ccc(C(=O)N(c2ccccc2)CC)cc1
• Canonical SMILES: OCC1COCCN1C(=O)Nc1ccc(cc1)C(=O)N(c1ccccc1)CC
• InChI: InChI=1S/C21H25N3O4/c1-2-23(18-6-4-3-5-7-18)20(26)16-8-10-17(11-9-16)22-21(27)24-12-13-28-15-19(24)14-25/h3-11,19,25H,2,12-15H2,1H3,(H,22,27)
• InChIKey: SOMUJLYWZCHUKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-(hydroxymethyl)morpholine-4-carboxamide
• IUPAC Traditional name: N-{4-[ethyl(phenyl)carbamoyl]phenyl}-3-(hydroxymethyl)morpholine-4-carboxamide
• Synonyms: N-(4-{[ethyl(phenyl)amino]carbonyl}phenyl)-3-(hydroxymethyl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.683996
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7886862
• LogD (pH = 7.4): 1.788684
• Log P: 1.7886863
• Molar Refractivity: 107.8261 cm^3
• Polarizability: 40.595024 Å^3
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.73
• LOG S: -2.62
• Polar Surface Area: 82.11 Å^2
• Rotatable Bonds: 5