N-(3-methoxy-4-methylphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 625133
• Molecular Formular: C20H31N3O3
• Molecular Mass: 361.47844
• Monoisotopic Mass: 361.23654187
• SMILES: C(=O)(N1CC(OCCC1)CN1CCCCC1)Nc1cc(c(cc1)C)OC
• Canonical SMILES: COc1cc(ccc1C)NC(=O)N1CCCOC(C1)CN1CCCCC1
• InChI: InChI=1S/C20H31N3O3/c1-16-7-8-17(13-19(16)25-2)21-20(24)23-11-6-12-26-18(15-23)14-22-9-4-3-5-10-22/h7-8,13,18H,3-6,9-12,14-15H2,1-2H3,(H,21,24)
• InChIKey: OVSWNHQZYJCXBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxy-4-methylphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(3-methoxy-4-methylphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(3-methoxy-4-methylphenyl)-2-(piperidin-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.377638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4417024
• LogD (pH = 7.4): 1.3058231
• Log P: 2.4507499
• Molar Refractivity: 104.6667 cm^3
• Polarizability: 39.80465 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.93
• LOG S: -4.34
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4