2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-3-(2-methylphenoxy)propanamide

• ChemBase ID: 590772
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: n1c([nH]c2c1ccc(c2)CNC(=O)C(COc1c(C)cccc1)O)C
• Canonical SMILES: O=C(C(COc1ccccc1C)O)NCc1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C19H21N3O3/c1-12-5-3-4-6-18(12)25-11-17(23)19(24)20-10-14-7-8-15-16(9-14)22-13(2)21-15/h3-9,17,23H,10-11H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: FONWEAYPCLGDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-N-[(2-methyl-1H-1,3-benzodiazol-6-yl)methyl]-3-(2-methylphenoxy)propanamide
• IUPAC Traditional name: 2-hydroxy-N-[(2-methyl-3H-1,3-benzodiazol-5-yl)methyl]-3-(2-methylphenoxy)propanamide
• Synonyms: 2-hydroxy-N-[(2-methyl-1H-benzimidazol-6-yl)methyl]-3-(2-methylphenoxy)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.178518
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1006696
• LogD (pH = 7.4): 1.8467869
• Log P: 1.8793631
• Molar Refractivity: 94.3673 cm^3
• Polarizability: 37.631264 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.6
• LOG S: -3.9
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 6