N-(2-hydroxyethyl)-3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]propanamide

• ChemBase ID: 607808
• Molecular Formular: C16H25NO3
• Molecular Mass: 279.3746
• Monoisotopic Mass: 279.18344367
• SMILES: C(=O)(C(COC)(C)C)N(Cc1c(C)cccc1)CCO
• Canonical SMILES: OCCN(C(=O)C(COC)(C)C)Cc1ccccc1C
• InChI: InChI=1S/C16H25NO3/c1-13-7-5-6-8-14(13)11-17(9-10-18)15(19)16(2,3)12-20-4/h5-8,18H,9-12H2,1-4H3
• InChIKey: AYTMROQZHWWCGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-3-methoxy-2,2-dimethyl-N-[(2-methylphenyl)methyl]propanamide
• Synonyms: N-(2-hydroxyethyl)-3-methoxy-2,2-dimethyl-N-(2-methylbenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573542
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.126748
• LogD (pH = 7.4): 2.126748
• Log P: 2.126748
• Molar Refractivity: 80.4337 cm^3
• Polarizability: 31.182373 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.02
• LOG S: -2.96
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 7