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

• ChemBase ID: 774385
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: c1(nc2c(n1CC)cccc2)CN1CC(OCC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CC1OCCN(C1)Cc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C22H27N3O2/c1-3-25-21-7-5-4-6-20(21)23-22(25)16-24-12-13-27-19(15-24)14-17-8-10-18(26-2)11-9-17/h4-11,19H,3,12-16H2,1-2H3
• InChIKey: LXORHPRYBPZHEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8448954
• LogD (pH = 7.4): 3.5293365
• Log P: 3.551281
• Molar Refractivity: 107.059 cm^3
• Polarizability: 42.847523 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.86
• LOG S: -3.54
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 4