N-(4-carbamoyl-3-chlorophenyl)azocane-1-carboxamide

• ChemBase ID: 729675
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: C(=O)(N1CCCCCCC1)Nc1cc(c(C(=O)N)cc1)Cl
• Canonical SMILES: O=C(N1CCCCCCC1)Nc1ccc(c(c1)Cl)C(=O)N
• InChI: InChI=1S/C15H20ClN3O2/c16-13-10-11(6-7-12(13)14(17)20)18-15(21)19-8-4-2-1-3-5-9-19/h6-7,10H,1-5,8-9H2,(H2,17,20)(H,18,21)
• InChIKey: HHEHZLOZXIBEFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-carbamoyl-3-chlorophenyl)azocane-1-carboxamide
• IUPAC Traditional name: N-(4-carbamoyl-3-chlorophenyl)azocane-1-carboxamide
• Synonyms: N-[4-(aminocarbonyl)-3-chlorophenyl]azocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497005
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.518951
• LogD (pH = 7.4): 2.5189497
• Log P: 2.5189512
• Molar Refractivity: 84.6183 cm^3
• Polarizability: 31.42192 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.61
• LOG S: -3.69
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2