(2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxy-N-methylpropanamide

• ChemBase ID: 820794
• Molecular Formular: C14H21NO3
• Molecular Mass: 251.32144
• Monoisotopic Mass: 251.15214354
• SMILES: C(=O)(N(CCOc1c(cc(cc1)C)C)C)[C@@H](O)C
• Canonical SMILES: Cc1ccc(c(c1)C)OCCN(C(=O)[C@@H](O)C)C
• InChI: InChI=1S/C14H21NO3/c1-10-5-6-13(11(2)9-10)18-8-7-15(4)14(17)12(3)16/h5-6,9,12,16H,7-8H2,1-4H3/t12-/m0/s1
• InChIKey: KTWQMFQXCWIKAM-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxy-N-methylpropanamide
• IUPAC Traditional name: (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxy-N-methylpropanamide
• Synonyms: (2S)-N-[2-(2,4-dimethylphenoxy)ethyl]-2-hydroxy-N-methylpropanamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -3.51

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.475642
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8394724
• LogD (pH = 7.4): 1.839472
• Log P: 1.8394724
• Molar Refractivity: 71.09 cm^3
• Polarizability: 27.413595 Å^3
• Polar Surface Area: 49.77 Å^2