(2S)-2-{[(3-fluoro-4-methoxyphenyl)methyl]amino}-3-phenylpropanamide

• ChemBase ID: 696926
• Molecular Formular: C17H19FN2O2
• Molecular Mass: 302.3433632
• Monoisotopic Mass: 302.14305608
• SMILES: C(=O)([C@@H](NCc1cc(c(cc1)OC)F)Cc1ccccc1)N
• Canonical SMILES: COc1ccc(cc1F)CN[C@H](C(=O)N)Cc1ccccc1
• InChI: InChI=1S/C17H19FN2O2/c1-22-16-8-7-13(9-14(16)18)11-20-15(17(19)21)10-12-5-3-2-4-6-12/h2-9,15,20H,10-11H2,1H3,(H2,19,21)/t15-/m0/s1
• InChIKey: LJPHEUFXARGWKB-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(3-fluoro-4-methoxyphenyl)methyl]amino}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-2-{[(3-fluoro-4-methoxyphenyl)methyl]amino}-3-phenylpropanamide
• Synonyms: N-(3-fluoro-4-methoxybenzyl)-L-phenylalaninamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 7
• H Acceptors: 3
• H Donor: 2
• Log P: 2.08
• LOG S: -3.18
• Polar Surface Area: 64.35 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.092038
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.1035692
• LogD (pH = 7.4): 1.6304352
• Log P: 2.4127567
• Molar Refractivity: 83.0053 cm^3
• Polarizability: 32.191048 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7