N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}azocane-1-carboxamide

• ChemBase ID: 663401
• Molecular Formular: C20H29N3O2
• Molecular Mass: 343.46316
• Monoisotopic Mass: 343.22597718
• SMILES: C(=O)(N1CCCCCCC1)Nc1ccc(CCC(=O)NC2CC2)cc1
• Canonical SMILES: O=C(NC1CC1)CCc1ccc(cc1)NC(=O)N1CCCCCCC1
• InChI: InChI=1S/C20H29N3O2/c24-19(21-17-11-12-17)13-8-16-6-9-18(10-7-16)22-20(25)23-14-4-2-1-3-5-15-23/h6-7,9-10,17H,1-5,8,11-15H2,(H,21,24)(H,22,25)
• InChIKey: SWQYCOLXHQJCJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}azocane-1-carboxamide
• IUPAC Traditional name: N-{4-[2-(cyclopropylcarbamoyl)ethyl]phenyl}azocane-1-carboxamide
• Synonyms: N-{4-[3-(cyclopropylamino)-3-oxopropyl]phenyl}azocane-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.407186
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.028881
• LogD (pH = 7.4): 3.0288808
• Log P: 3.028881
• Molar Refractivity: 100.5738 cm^3
• Polarizability: 38.18954 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.26
• LOG S: -3.63
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5