4-amino-N-(2-phenylphenyl)azepane-1-carboxamide

• ChemBase ID: 660503
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C(=O)(N1CCC(N)CCC1)Nc1c(c2ccccc2)cccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)Nc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H23N3O/c20-16-9-6-13-22(14-12-16)19(23)21-18-11-5-4-10-17(18)15-7-2-1-3-8-15/h1-5,7-8,10-11,16H,6,9,12-14,20H2,(H,21,23)
• InChIKey: LYJDZEMAWVYWHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-(2-phenylphenyl)azepane-1-carboxamide
• IUPAC Traditional name: 4-amino-N-(2-phenylphenyl)azepane-1-carboxamide
• Synonyms: 4-amino-N-biphenyl-2-ylazepane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.784285
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.31851816
• LogD (pH = 7.4): 0.22484335
• Log P: 2.7005286
• Molar Refractivity: 94.5537 cm^3
• Polarizability: 37.35564 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.71
• LOG S: -3.77
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2