2-(1H-1,3-benzodiazol-2-yl)-N-[3-(oxolan-3-yl)propyl]acetamide

• ChemBase ID: 333753
• Molecular Formular: C16H21N3O2
• Molecular Mass: 287.35684
• Monoisotopic Mass: 287.16337693
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)NCCCC1COCC1
• Canonical SMILES: O=C(Cc1nc2c([nH]1)cccc2)NCCCC1COCC1
• InChI: InChI=1S/C16H21N3O2/c20-16(17-8-3-4-12-7-9-21-11-12)10-15-18-13-5-1-2-6-14(13)19-15/h1-2,5-6,12H,3-4,7-11H2,(H,17,20)(H,18,19)
• InChIKey: WZTOUDLGYAEYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-N-[3-(oxolan-3-yl)propyl]acetamide
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-N-[3-(oxolan-3-yl)propyl]acetamide
• Synonyms: 2-(1H-benzimidazol-2-yl)-N-[3-(tetrahydrofuran-3-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.625394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3916919
• LogD (pH = 7.4): 1.5550736
• Log P: 1.5578861
• Molar Refractivity: 80.3667 cm^3
• Polarizability: 32.387905 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2
• Log P: 0.93
• LOG S: -2.09