N-[4-(azepan-1-yl)-3-chlorophenyl]-2-(morpholin-3-yl)acetamide

• ChemBase ID: 359330
• Molecular Formular: C18H26ClN3O2
• Molecular Mass: 351.87094
• Monoisotopic Mass: 351.17135477
• SMILES: c1(N2CCCCCC2)c(cc(NC(=O)CC2NCCOC2)cc1)Cl
• Canonical SMILES: O=C(Nc1ccc(c(c1)Cl)N1CCCCCC1)CC1COCCN1
• InChI: InChI=1S/C18H26ClN3O2/c19-16-11-14(21-18(23)12-15-13-24-10-7-20-15)5-6-17(16)22-8-3-1-2-4-9-22/h5-6,11,15,20H,1-4,7-10,12-13H2,(H,21,23)
• InChIKey: VLDYJPJGKIHDQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(azepan-1-yl)-3-chlorophenyl]-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-[4-(azepan-1-yl)-3-chlorophenyl]-2-(morpholin-3-yl)acetamide
• Synonyms: N-[4-(1-azepanyl)-3-chlorophenyl]-2-(3-morpholinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.157775
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5156551
• LogD (pH = 7.4): 2.2327166
• Log P: 2.8047094
• Molar Refractivity: 98.4758 cm^3
• Polarizability: 37.404167 Å^3
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.34
• LOG S: -3.76
• Polar Surface Area: 53.6 Å^2
• Rotatable Bonds: 4