N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide

• ChemBase ID: 854264
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: c1(=O)n(c2c(n1CC)cc(c(c2)NC(=O)N1CC(O)COCC1)C)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(NC(=O)N1CCOCC(C1)O)c(c2)C)CC
• InChI: InChI=1S/C18H26N4O4/c1-4-21-15-8-12(3)14(9-16(15)22(5-2)18(21)25)19-17(24)20-6-7-26-11-13(23)10-20/h8-9,13,23H,4-7,10-11H2,1-3H3,(H,19,24)
• InChIKey: DMPVZDUZDFBMLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(1,3-diethyl-6-methyl-2-oxo-1,3-benzodiazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide
• Synonyms: N-(1,3-diethyl-6-methyl-2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)-6-hydroxy-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.284237
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.965127
• LogD (pH = 7.4): 0.96512645
• Log P: 0.965127
• Molar Refractivity: 99.1351 cm^3
• Polarizability: 36.91604 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.54
• Polar Surface Area: 88.73 Å^2
• Rotatable Bonds: 3