2-{4-methoxy-3-[2-(morpholin-4-yl)ethoxy]phenyl}-1H-1,3-benzodiazole

• ChemBase ID: 457040
• Molecular Formular: C20H23N3O3
• Molecular Mass: 353.41492
• Monoisotopic Mass: 353.17394161
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(c(cc1)OC)OCCN1CCOCC1
• Canonical SMILES: COc1ccc(cc1OCCN1CCOCC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O3/c1-24-18-7-6-15(20-21-16-4-2-3-5-17(16)22-20)14-19(18)26-13-10-23-8-11-25-12-9-23/h2-7,14H,8-13H2,1H3,(H,21,22)
• InChIKey: URIAAUXRPPMCKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-methoxy-3-[2-(morpholin-4-yl)ethoxy]phenyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{4-methoxy-3-[2-(morpholin-4-yl)ethoxy]phenyl}-1H-1,3-benzodiazole
• Synonyms: 2-[4-methoxy-3-(2-morpholin-4-ylethoxy)phenyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.515512
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.743065
• LogD (pH = 7.4): 2.731655
• Log P: 2.7690759
• Molar Refractivity: 110.0901 cm^3
• Polarizability: 40.658745 Å^3
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.52
• LOG S: -3.77
• Polar Surface Area: 59.61 Å^2
• Rotatable Bonds: 6