N-(3-ethylphenyl)-3-{[(2S)-1-methoxypropan-2-yl]amino}propanamide

• ChemBase ID: 666387
• Molecular Formular: C15H24N2O2
• Molecular Mass: 264.36326
• Monoisotopic Mass: 264.18377802
• SMILES: C(=O)(Nc1cc(ccc1)CC)CCN[C@H](COC)C
• Canonical SMILES: COC[C@@H](NCCC(=O)Nc1cccc(c1)CC)C
• InChI: InChI=1S/C15H24N2O2/c1-4-13-6-5-7-14(10-13)17-15(18)8-9-16-12(2)11-19-3/h5-7,10,12,16H,4,8-9,11H2,1-3H3,(H,17,18)/t12-/m0/s1
• InChIKey: NVOGHQQHDPPGSR-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethylphenyl)-3-{[(2S)-1-methoxypropan-2-yl]amino}propanamide
• IUPAC Traditional name: N-(3-ethylphenyl)-3-{[(2S)-1-methoxypropan-2-yl]amino}propanamide
• Synonyms: N-(3-ethylphenyl)-3-{[(1S)-2-methoxy-1-methylethyl]amino}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.146898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.8135658
• LogD (pH = 7.4): 0.54437613
• Log P: 2.284009
• Molar Refractivity: 78.8592 cm^3
• Polarizability: 30.239908 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -3.17
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 8