N-(2,5-di-tert-butylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide

• ChemBase ID: 646782
• Molecular Formular: C20H32N2O3
• Molecular Mass: 348.47968
• Monoisotopic Mass: 348.24129289
• SMILES: C(=O)(N1C(COCC1)CO)Nc1c(ccc(c1)C(C)(C)C)C(C)(C)C
• Canonical SMILES: OCC1COCCN1C(=O)Nc1cc(ccc1C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C20H32N2O3/c1-19(2,3)14-7-8-16(20(4,5)6)17(11-14)21-18(24)22-9-10-25-13-15(22)12-23/h7-8,11,15,23H,9-10,12-13H2,1-6H3,(H,21,24)
• InChIKey: PDFSTTKHFZGGOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,5-di-tert-butylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide
• IUPAC Traditional name: N-(2,5-di-tert-butylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide
• Synonyms: N-(2,5-di-tert-butylphenyl)-3-(hydroxymethyl)morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.291059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.5660398
• LogD (pH = 7.4): 3.5660393
• Log P: 3.56604
• Molar Refractivity: 101.7599 cm^3
• Polarizability: 38.86555 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.0
• LOG S: -4.3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 4