N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 861205
• Molecular Formular: C15H19N3O4
• Molecular Mass: 305.32906
• Monoisotopic Mass: 305.1375561
• SMILES: C(=O)(N1CC(COCC1)CO)Nc1cc(C#N)c(cc1)OC
• Canonical SMILES: OCC1COCCN(C1)C(=O)Nc1ccc(c(c1)C#N)OC
• InChI: InChI=1S/C15H19N3O4/c1-21-14-3-2-13(6-12(14)7-16)17-15(20)18-4-5-22-10-11(8-18)9-19/h2-3,6,11,19H,4-5,8-10H2,1H3,(H,17,20)
• InChIKey: JTNLVBKSJHYGPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(3-cyano-4-methoxyphenyl)-6-(hydroxymethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.631422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.16837108
• LogD (pH = 7.4): 0.16837084
• Log P: 0.16837108
• Molar Refractivity: 81.5001 cm^3
• Polarizability: 30.548212 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.09
• LOG S: -3.08
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 3