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

• ChemBase ID: 787044
• Molecular Formular: C20H22ClN3O3
• Molecular Mass: 387.85998
• Monoisotopic Mass: 387.13496926
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1cc(c(OCc2ccccc2)cc1)Cl
• Canonical SMILES: O=C1NCC(N(CC1)C(=O)Nc1ccc(c(c1)Cl)OCc1ccccc1)C
• InChI: InChI=1S/C20H22ClN3O3/c1-14-12-22-19(25)9-10-24(14)20(26)23-16-7-8-18(17(21)11-16)27-13-15-5-3-2-4-6-15/h2-8,11,14H,9-10,12-13H2,1H3,(H,22,25)(H,23,26)
• InChIKey: LEDBVMYIJGRJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(benzyloxy)-3-chlorophenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: N-[4-(benzyloxy)-3-chlorophenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide
• Synonyms: N-[4-(benzyloxy)-3-chlorophenyl]-2-methyl-5-oxo-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.092864
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8723888
• LogD (pH = 7.4): 2.8723881
• Log P: 2.8723888
• Molar Refractivity: 105.2244 cm^3
• Polarizability: 40.048374 Å^3
• Polar Surface Area: 70.67 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2
• Log P: 2.12
• LOG S: -3.84
• Polar Surface Area: 70.67 Å^2