4-cyclobutanecarbonyl-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide

• ChemBase ID: 861342
• Molecular Formular: C23H27N3O2
• Molecular Mass: 377.47938
• Monoisotopic Mass: 377.21032712
• SMILES: C(=O)(N1CCN(C(=O)C2CCC2)CCC1)Nc1ccc(c2ccccc2)cc1
• Canonical SMILES: O=C(N1CCCN(CC1)C(=O)C1CCC1)Nc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H27N3O2/c27-22(20-8-4-9-20)25-14-5-15-26(17-16-25)23(28)24-21-12-10-19(11-13-21)18-6-2-1-3-7-18/h1-3,6-7,10-13,20H,4-5,8-9,14-17H2,(H,24,28)
• InChIKey: RFHCKCDMJQOCQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyclobutanecarbonyl-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide
• IUPAC Traditional name: 4-cyclobutanecarbonyl-N-(4-phenylphenyl)-1,4-diazepane-1-carboxamide
• Synonyms: N-biphenyl-4-yl-4-(cyclobutylcarbonyl)-1,4-diazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3807
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3303263
• LogD (pH = 7.4): 3.3303263
• Log P: 3.3303268
• Molar Refractivity: 111.7142 cm^3
• Polarizability: 43.62797 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.59
• LOG S: -5.02
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3