N-(3-benzylphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 363636
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: C(=O)(N1CCN(C(=O)COC)CCC1)Nc1cc(Cc2ccccc2)ccc1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)C(=O)Nc1cccc(c1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3/c1-28-17-21(26)24-11-6-12-25(14-13-24)22(27)23-20-10-5-9-19(16-20)15-18-7-3-2-4-8-18/h2-5,7-10,16H,6,11-15,17H2,1H3,(H,23,27)
• InChIKey: ZONJEMKPYMZIPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-benzylphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-(3-benzylphenyl)-4-(2-methoxyacetyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-(3-benzylphenyl)-4-(methoxyacetyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.387476
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3764088
• LogD (pH = 7.4): 2.3764086
• Log P: 2.3764088
• Molar Refractivity: 110.7684 cm^3
• Polarizability: 41.763206 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.42
• LOG S: -4.05
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5