3-(cyclopentylamino)-N-(2,4-dimethylphenyl)propanamide

• ChemBase ID: 705829
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CCNC1CCCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCNC1CCCC1
• InChI: InChI=1S/C16H24N2O/c1-12-7-8-15(13(2)11-12)18-16(19)9-10-17-14-5-3-4-6-14/h7-8,11,14,17H,3-6,9-10H2,1-2H3,(H,18,19)
• InChIKey: MGWOLRLWCCLYOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(cyclopentylamino)-N-(2,4-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-(cyclopentylamino)-N-(2,4-dimethylphenyl)propanamide
• Synonyms: 3-(cyclopentylamino)-N-(2,4-dimethylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.673502
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.11966555
• LogD (pH = 7.4): 0.83221257
• Log P: 3.337964
• Molar Refractivity: 80.2503 cm^3
• Polarizability: 30.59527 Å^3
• Polar Surface Area: 41.13 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: 2.72
• LOG S: -3.42
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 5