4-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 558952
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C19H27N3O2/c1-14-7-8-17(13-15(14)2)20-19(24)22-10-4-9-21(11-12-22)18(23)16-5-3-6-16/h7-8,13,16H,3-6,9-12H2,1-2H3,(H,20,24)
• InChIKey: SRVHTNSJWGOOKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-cyclobutanecarbonyl-N-(3,4-dimethylphenyl)-1,4-diazepane-1-carboxamide
• Synonyms: 4-(cyclobutylcarbonyl)-N-(3,4-dimethylphenyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.795267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7099438
• LogD (pH = 7.4): 2.709944
• Log P: 2.709944
• Molar Refractivity: 96.6604 cm^3
• Polarizability: 36.19755 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.44
• LOG S: -3.69
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2