N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide

• ChemBase ID: 470573
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: C(=O)(N(Cc1c(Cl)cccc1)CCO)C1N(C)CCCCC1
• Canonical SMILES: OCCN(C(=O)C1CCCCCN1C)Cc1ccccc1Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-19-10-6-2-3-9-16(19)17(22)20(11-12-21)13-14-7-4-5-8-15(14)18/h4-5,7-8,16,21H,2-3,6,9-13H2,1H3
• InChIKey: KDMJOYAWVHKIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide
• Synonyms: N-(2-chlorobenzyl)-N-(2-hydroxyethyl)-1-methylazepane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573488
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.092758484
• LogD (pH = 7.4): 1.6784724
• Log P: 2.453869
• Molar Refractivity: 89.8863 cm^3
• Polarizability: 35.077415 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -3.91
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5