4-(4-ethoxy-3-methylphenyl)-N-[(2R)-1-hydroxypropan-2-yl]-4-oxobutanamide

• ChemBase ID: 359910
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: c1(cc(c(cc1)OCC)C)C(=O)CCC(=O)N[C@@H](CO)C
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N[C@@H](CO)C
• InChI: InChI=1S/C16H23NO4/c1-4-21-15-7-5-13(9-11(15)2)14(19)6-8-16(20)17-12(3)10-18/h5,7,9,12,18H,4,6,8,10H2,1-3H3,(H,17,20)/t12-/m1/s1
• InChIKey: ALOREGAMYSMISH-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-ethoxy-3-methylphenyl)-N-[(2R)-1-hydroxypropan-2-yl]-4-oxobutanamide
• IUPAC Traditional name: 4-(4-ethoxy-3-methylphenyl)-N-[(2R)-1-hydroxypropan-2-yl]-4-oxobutanamide
• Synonyms: 4-(4-ethoxy-3-methylphenyl)-N-[(1R)-2-hydroxy-1-methylethyl]-4-oxobutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.65921
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2115206
• LogD (pH = 7.4): 1.2115206
• Log P: 1.2115207
• Molar Refractivity: 81.0371 cm^3
• Polarizability: 31.236397 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.03
• LOG S: -3.07
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8