N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

• ChemBase ID: 607290
• Molecular Formular: C17H24N4O4
• Molecular Mass: 348.39686
• Monoisotopic Mass: 348.17975527
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(c(NC(=O)COC)ccc1)C
• Canonical SMILES: COCC(=O)Nc1cccc(c1C)NC(=O)N1CCC(=O)NCC1C
• InChI: InChI=1S/C17H24N4O4/c1-11-9-18-15(22)7-8-21(11)17(24)20-14-6-4-5-13(12(14)2)19-16(23)10-25-3/h4-6,11H,7-10H2,1-3H3,(H,18,22)(H,19,23)(H,20,24)
• InChIKey: JMYAZRKGFLENJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[3-(2-methoxyacetamido)-2-methylphenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• Synonyms: N-{3-[(methoxyacetyl)amino]-2-methylphenyl}-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.757645
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.27855253
• LogD (pH = 7.4): 0.27855077
• Log P: 0.27855256
• Molar Refractivity: 95.7014 cm^3
• Polarizability: 35.275295 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.64
• LOG S: -2.5
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 4