2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazole

• ChemBase ID: 481713
• Molecular Formular: C12H15N3O
• Molecular Mass: 217.267
• Monoisotopic Mass: 217.12151212
• SMILES: n1c([nH]c2c1cccc2)CN1CCOCC1
• Canonical SMILES: O1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C12H15N3O/c1-2-4-11-10(3-1)13-12(14-11)9-15-5-7-16-8-6-15/h1-4H,5-9H2,(H,13,14)
• InChIKey: WBDCCRNAPCOHAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(morpholin-4-ylmethyl)-1H-1,3-benzodiazole
• Synonyms: 2-(4-morpholinylmethyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 11.480361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7346385
• LogD (pH = 7.4): 1.0495307
• Log P: 1.0555668
• Molar Refractivity: 61.9127 cm^3
• Polarizability: 25.3558 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 1.31
• LOG S: -0.95