4-(4-chlorophenyl)-N-[2-(3-fluorophenyl)-2-hydroxyethyl]butanamide

• ChemBase ID: 663021
• Molecular Formular: C18H19ClFNO2
• Molecular Mass: 335.8003632
• Monoisotopic Mass: 335.10883475
• SMILES: C(=O)(NCC(c1cc(F)ccc1)O)CCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(NCC(c1cccc(c1)F)O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C18H19ClFNO2/c19-15-9-7-13(8-10-15)3-1-6-18(23)21-12-17(22)14-4-2-5-16(20)11-14/h2,4-5,7-11,17,22H,1,3,6,12H2,(H,21,23)
• InChIKey: MUXFUTVFRFVGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)-N-[2-(3-fluorophenyl)-2-hydroxyethyl]butanamide
• IUPAC Traditional name: 4-(4-chlorophenyl)-N-[2-(3-fluorophenyl)-2-hydroxyethyl]butanamide
• Synonyms: 4-(4-chlorophenyl)-N-[2-(3-fluorophenyl)-2-hydroxyethyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.799901
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7577496
• LogD (pH = 7.4): 3.7577496
• Log P: 3.7577496
• Molar Refractivity: 88.8828 cm^3
• Polarizability: 34.331326 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.47
• LOG S: -4.61
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 7