(2S)-2-{[2-(3-ethoxyphenoxy)ethyl]amino}-3-methylbutanamide

• ChemBase ID: 314929
• Molecular Formular: C15H24N2O3
• Molecular Mass: 280.36266
• Monoisotopic Mass: 280.17869264
• SMILES: C(=O)([C@@H](NCCOc1cc(OCC)ccc1)C(C)C)N
• Canonical SMILES: CCOc1cccc(c1)OCCN[C@H](C(=O)N)C(C)C
• InChI: InChI=1S/C15H24N2O3/c1-4-19-12-6-5-7-13(10-12)20-9-8-17-14(11(2)3)15(16)18/h5-7,10-11,14,17H,4,8-9H2,1-3H3,(H2,16,18)/t14-/m0/s1
• InChIKey: NZPBKQDETBFVIE-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[2-(3-ethoxyphenoxy)ethyl]amino}-3-methylbutanamide
• IUPAC Traditional name: (2S)-2-{[2-(3-ethoxyphenoxy)ethyl]amino}-3-methylbutanamide
• Synonyms: (2S)-2-{[2-(3-ethoxyphenoxy)ethyl]amino}-3-methylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.720321
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9866931
• LogD (pH = 7.4): 0.70301825
• Log P: 1.777608
• Molar Refractivity: 77.8537 cm^3
• Polarizability: 30.989649 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 9