N-[(2,5-dimethylphenyl)methyl]azepane-4-carboxamide

• ChemBase ID: 482962
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: C(=O)(NCc1c(ccc(c1)C)C)C1CCNCCC1
• Canonical SMILES: Cc1ccc(c(c1)CNC(=O)C1CCNCCC1)C
• InChI: InChI=1S/C16H24N2O/c1-12-5-6-13(2)15(10-12)11-18-16(19)14-4-3-8-17-9-7-14/h5-6,10,14,17H,3-4,7-9,11H2,1-2H3,(H,18,19)
• InChIKey: QISUYUDIVDNIQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,5-dimethylphenyl)methyl]azepane-4-carboxamide
• IUPAC Traditional name: N-[(2,5-dimethylphenyl)methyl]azepane-4-carboxamide
• Synonyms: N-(2,5-dimethylbenzyl)azepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.045628
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.741125
• LogD (pH = 7.4): -0.35398903
• Log P: 2.4928503
• Molar Refractivity: 79.0902 cm^3
• Polarizability: 30.60375 Å^3
• Polar Surface Area: 41.13 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: 2.3
• LOG S: -3.06
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 3