(2S)-2-amino-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide

• ChemBase ID: 365730
• Molecular Formular: C18H19FN4O2
• Molecular Mass: 342.3674632
• Monoisotopic Mass: 342.14920409
• SMILES: c1(nc2c([nH]1)cc(cc2)F)CN(C(=O)[C@H](Cc1ccc(cc1)O)N)C
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N(Cc1nc2c([nH]1)cc(cc2)F)C)N
• InChI: InChI=1S/C18H19FN4O2/c1-23(10-17-21-15-7-4-12(19)9-16(15)22-17)18(25)14(20)8-11-2-5-13(24)6-3-11/h2-7,9,14,24H,8,10,20H2,1H3,(H,21,22)/t14-/m0/s1
• InChIKey: NHHSETURBPXPII-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
• IUPAC Traditional name: (2S)-2-amino-N-[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide
• Synonyms: (2S)-2-amino-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-(4-hydroxyphenyl)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.506744
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.91864616
• LogD (pH = 7.4): 0.9187894
• Log P: 1.4776771
• Molar Refractivity: 91.7793 cm^3
• Polarizability: 36.433872 Å^3
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.88
• LOG S: -2.72
• Polar Surface Area: 95.24 Å^2
• Rotatable Bonds: 5