6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 629936
• Molecular Formular: C19H30N2O3
• Molecular Mass: 334.4531
• Monoisotopic Mass: 334.22564283
• SMILES: C(=O)(Nc1c(cc(cc1CC)CC)CC)N1CC(COCC1)CO
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1c(CC)cc(cc1CC)CC
• InChI: InChI=1S/C19H30N2O3/c1-4-14-9-16(5-2)18(17(6-3)10-14)20-19(23)21-7-8-24-13-15(11-21)12-22/h9-10,15,22H,4-8,11-13H2,1-3H3,(H,20,23)
• InChIKey: FWTMTRXWRHRNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: 6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide
• Synonyms: 6-(hydroxymethyl)-N-(2,4,6-triethylphenyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979075
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3439162
• LogD (pH = 7.4): 3.3439162
• Log P: 3.3439164
• Molar Refractivity: 98.2419 cm^3
• Polarizability: 36.95133 Å^3
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.81
• LOG S: -4.04
• Polar Surface Area: 61.8 Å^2
• Rotatable Bonds: 5