N-(5-carbamoyl-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase ID: 464375
• Molecular Formular: C14H19N3O4
• Molecular Mass: 293.31836
• Monoisotopic Mass: 293.1375561
• SMILES: C(=O)(N1CC(O)COCC1)Nc1cc(C(=O)N)ccc1C
• Canonical SMILES: OC1COCCN(C1)C(=O)Nc1cc(ccc1C)C(=O)N
• InChI: InChI=1S/C14H19N3O4/c1-9-2-3-10(13(15)19)6-12(9)16-14(20)17-4-5-21-8-11(18)7-17/h2-3,6,11,18H,4-5,7-8H2,1H3,(H2,15,19)(H,16,20)
• InChIKey: GKNRBMJBQYKVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-carbamoyl-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(5-carbamoyl-2-methylphenyl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• Synonyms: N-[5-(aminocarbonyl)-2-methylphenyl]-6-hydroxy-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.130739
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16001157
• LogD (pH = 7.4): -0.16001165
• Log P: -0.16001093
• Molar Refractivity: 78.5477 cm^3
• Polarizability: 28.97336 Å^3
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.95
• LOG S: -1.84
• Polar Surface Area: 104.89 Å^2
• Rotatable Bonds: 2