2-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 722106
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: c1(nc2c([nH]1)cccc2)C1N(CCOc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCCN1CCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H23N3O2/c1-24-15-8-10-16(11-9-15)25-14-13-23-12-4-7-19(23)20-21-17-5-2-3-6-18(17)22-20/h2-3,5-6,8-11,19H,4,7,12-14H2,1H3,(H,21,22)
• InChIKey: ABJOYSPDSIYBTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-{1-[2-(4-methoxyphenoxy)ethyl]pyrrolidin-2-yl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400917
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.319286
• LogD (pH = 7.4): 2.9814916
• Log P: 3.3781993
• Molar Refractivity: 97.1399 cm^3
• Polarizability: 39.30364 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.9
• LOG S: -3.99
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 6