2-methyl-5-oxo-N-(2,4,6-triethylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 865059
• Molecular Formular: C19H29N3O2
• Molecular Mass: 331.45246
• Monoisotopic Mass: 331.22597718
• SMILES: C(=O)(N1CCC(=O)NCC1C)Nc1c(cc(cc1CC)CC)CC
• Canonical SMILES: CCc1cc(CC)cc(c1NC(=O)N1CCC(=O)NCC1C)CC
• InChI: InChI=1S/C19H29N3O2/c1-5-14-10-15(6-2)18(16(7-3)11-14)21-19(24)22-9-8-17(23)20-12-13(22)4/h10-11,13H,5-9,12H2,1-4H3,(H,20,23)(H,21,24)
• InChIKey: WWWVFBJEDRETCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-oxo-N-(2,4,6-triethylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 2-methyl-5-oxo-N-(2,4,6-triethylphenyl)-1,4-diazepane-1-carboxamide
• Synonyms: 2-methyl-5-oxo-N-(2,4,6-triethylphenyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880205
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5755124
• LogD (pH = 7.4): 3.5755124
• Log P: 3.5755124
• Molar Refractivity: 98.2704 cm^3
• Polarizability: 36.846134 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.62
• LOG S: -3.85
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 4