2-(3-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide

• ChemBase ID: 791267
• Molecular Formular: C15H21ClN2O2
• Molecular Mass: 296.79244
• Monoisotopic Mass: 296.1291556
• SMILES: C(=O)(NCC1(CCNCCC1)O)Cc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)NCC1(O)CCNCCC1
• InChI: InChI=1S/C15H21ClN2O2/c16-13-4-1-3-12(9-13)10-14(19)18-11-15(20)5-2-7-17-8-6-15/h1,3-4,9,17,20H,2,5-8,10-11H2,(H,18,19)
• InChIKey: NQOFDJUMAQYEPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(3-chlorophenyl)-N-[(4-hydroxyazepan-4-yl)methyl]acetamide
• Synonyms: 2-(3-chlorophenyl)-N-[(4-hydroxy-4-azepanyl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.256152
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1803844
• LogD (pH = 7.4): -1.3314202
• Log P: 1.0265598
• Molar Refractivity: 79.8722 cm^3
• Polarizability: 31.397692 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 3
• Log P: 0.78
• LOG S: -2.03