4-(4-chlorophenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]butanamide

• ChemBase ID: 600623
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: N(C(c1ncccc1)COC)C(=O)CCCc1ccc(Cl)cc1
• Canonical SMILES: COCC(c1ccccn1)NC(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-23-13-17(16-6-2-3-12-20-16)21-18(22)7-4-5-14-8-10-15(19)11-9-14/h2-3,6,8-12,17H,4-5,7,13H2,1H3,(H,21,22)
• InChIKey: CEJHIUQNJCGLPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[2-methoxy-1-(pyridin-2-yl)ethyl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[2-methoxy-1-(2-pyridinyl)ethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1250925
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.261635
• LogD (pH = 7.4): 3.2739954
• Log P: 3.274163
• Molar Refractivity: 90.8136 cm^3
• Polarizability: 35.673775 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.74
• LOG S: -2.67
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 8