(2S)-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(methylamino)propanamide

• ChemBase ID: 313279
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N(C(=O)[C@@H](NC)C)(C1CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN(C(=O)[C@@H](NC)C)C1CC1
• InChI: InChI=1S/C16H24N2O2/c1-4-20-15-9-5-13(6-10-15)11-18(14-7-8-14)16(19)12(2)17-3/h5-6,9-10,12,14,17H,4,7-8,11H2,1-3H3/t12-/m0/s1
• InChIKey: GDLJKRAHASAWTP-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(methylamino)propanamide
• IUPAC Traditional name: (2S)-N-cyclopropyl-N-[(4-ethoxyphenyl)methyl]-2-(methylamino)propanamide
• Synonyms: (2S)-N-cyclopropyl-N-(4-ethoxybenzyl)-2-(methylamino)propanamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1346155
• LogD (pH = 7.4): 0.36587477
• Log P: 1.8834529
• Molar Refractivity: 79.9231 cm^3
• Polarizability: 31.422098 Å^3
• Polar Surface Area: 41.57 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: 1.98
• LOG S: -2.91
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 7