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

• ChemBase ID: 686496
• Molecular Formular: C20H25N3O
• Molecular Mass: 323.432
• Monoisotopic Mass: 323.19976244
• SMILES: C(=O)(N1CCC(N)CCC1)Nc1c(Cc2ccccc2)cccc1
• Canonical SMILES: NC1CCCN(CC1)C(=O)Nc1ccccc1Cc1ccccc1
• InChI: InChI=1S/C20H25N3O/c21-18-10-6-13-23(14-12-18)20(24)22-19-11-5-4-9-17(19)15-16-7-2-1-3-8-16/h1-5,7-9,11,18H,6,10,12-15,21H2,(H,22,24)
• InChIKey: DOLNLXQQKJIZNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3504715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.12604952
• LogD (pH = 7.4): 0.66939056
• Log P: 3.1450973
• Molar Refractivity: 99.1547 cm^3
• Polarizability: 37.726196 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.94
• LOG S: -4.07
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3