2-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1H-1,3-benzodiazole

• ChemBase ID: 694166
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1c([nH]c2c1cccc2)CN1CC(OCC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CC1OCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-24-16-6-4-5-15(11-16)12-17-13-23(9-10-25-17)14-20-21-18-7-2-3-8-19(18)22-20/h2-8,11,17H,9-10,12-14H2,1H3,(H,21,22)
• InChIKey: KALMYIJUAWGBMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-({2-[(3-methoxyphenyl)methyl]morpholin-4-yl}methyl)-1H-1,3-benzodiazole
• Synonyms: 2-{[2-(3-methoxybenzyl)-4-morpholinyl]methyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.480356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.45326
• LogD (pH = 7.4): 2.9582815
• Log P: 2.9707968
• Molar Refractivity: 97.4137 cm^3
• Polarizability: 39.23993 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.32
• LOG S: -3.37
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4