3-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-cyclohexylpropanamide

• ChemBase ID: 556961
• Molecular Formular: C17H25ClN2O2
• Molecular Mass: 324.8456
• Monoisotopic Mass: 324.16045573
• SMILES: c1(c(Cl)cccc1)C(O)CNCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNCC(c1ccccc1Cl)O
• InChI: InChI=1S/C17H25ClN2O2/c18-15-9-5-4-8-14(15)16(21)12-19-11-10-17(22)20-13-6-2-1-3-7-13/h4-5,8-9,13,16,19,21H,1-3,6-7,10-12H2,(H,20,22)
• InChIKey: ZPNCNDLOLZADKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-cyclohexylpropanamide
• IUPAC Traditional name: 3-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-cyclohexylpropanamide
• Synonyms: 3-{[2-(2-chlorophenyl)-2-hydroxyethyl]amino}-N-cyclohexylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.873578
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.49598324
• LogD (pH = 7.4): 1.0971315
• Log P: 2.4363043
• Molar Refractivity: 88.5904 cm^3
• Polarizability: 35.07708 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.81
• LOG S: -3.97
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 7