2-(hydroxymethyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 677656
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1c([nH]c2c1cc(C(=O)N[C@@H](Cc1ccccc1)COC)cc2)CO
• Canonical SMILES: COC[C@@H](NC(=O)c1ccc2c(c1)nc([nH]2)CO)Cc1ccccc1
• InChI: InChI=1S/C19H21N3O3/c1-25-12-15(9-13-5-3-2-4-6-13)20-19(24)14-7-8-16-17(10-14)22-18(11-23)21-16/h2-8,10,15,23H,9,11-12H2,1H3,(H,20,24)(H,21,22)/t15-/m0/s1
• InChIKey: PFNVDCJYONHJDQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(hydroxymethyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 2-(hydroxymethyl)-N-[(2S)-1-methoxy-3-phenylpropan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[(1S)-1-benzyl-2-methoxyethyl]-2-(hydroxymethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.702162
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6537111
• LogD (pH = 7.4): 1.6652216
• Log P: 1.6655629
• Molar Refractivity: 95.1678 cm^3
• Polarizability: 37.587925 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.48
• LOG S: -2.94
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 7