N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 827400
• Molecular Formular: C19H20N4O2
• Molecular Mass: 336.3877
• Monoisotopic Mass: 336.1586259
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)N[C@@H](Cc1ccccc1)COC
• Canonical SMILES: COC[C@@H](NC(=O)c1ccccc1c1nc[nH]n1)Cc1ccccc1
• InChI: InChI=1S/C19H20N4O2/c1-25-12-15(11-14-7-3-2-4-8-14)22-19(24)17-10-6-5-9-16(17)18-20-13-21-23-18/h2-10,13,15H,11-12H2,1H3,(H,22,24)(H,20,21,23)/t15-/m0/s1
• InChIKey: LDCJAYHQIYVDHO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-[(1S)-1-benzyl-2-methoxyethyl]-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828894
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.9178517
• LogD (pH = 7.4): 2.9025066
• Log P: 2.9180903
• Molar Refractivity: 108.387 cm^3
• Polarizability: 37.01629 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.33
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7