N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylpropanamide

• ChemBase ID: 862570
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(nc2c([nH]1)cccc2)CN(C(=O)C(Oc1c(ccc(c1)C)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)OC(C(=O)N(Cc1nc2c([nH]1)cccc2)C)C)C
• InChI: InChI=1S/C20H23N3O2/c1-13-9-10-14(2)18(11-13)25-15(3)20(24)23(4)12-19-21-16-7-5-6-8-17(16)22-19/h5-11,15H,12H2,1-4H3,(H,21,22)
• InChIKey: LMOROHCRPXTHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylpropanamide
• IUPAC Traditional name: N-(1H-1,3-benzodiazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylpropanamide
• Synonyms: N-(1H-benzimidazol-2-ylmethyl)-2-(2,5-dimethylphenoxy)-N-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.469354
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.488984
• LogD (pH = 7.4): 3.6116054
• Log P: 3.6134722
• Molar Refractivity: 97.6478 cm^3
• Polarizability: 38.87457 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.69
• LOG S: -4.81
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5