2-(1H-1,3-benzodiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

• ChemBase ID: 386896
• Molecular Formular: C19H19N3O3
• Molecular Mass: 337.37246
• Monoisotopic Mass: 337.14264148
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCCC1Oc2c(OC1)cccc2
• Canonical SMILES: O=C(Cc1nc2c([nH]1)cccc2)NCCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H19N3O3/c23-19(11-18-21-14-5-1-2-6-15(14)22-18)20-10-9-13-12-24-16-7-3-4-8-17(16)25-13/h1-8,13H,9-12H2,(H,20,23)(H,21,22)
• InChIKey: QQXQIMHLEAHNGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-[2-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.625388
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9599167
• LogD (pH = 7.4): 2.1232984
• Log P: 2.1261108
• Molar Refractivity: 92.0542 cm^3
• Polarizability: 37.118244 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -3.59
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5