2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,3-benzodiazole

• ChemBase ID: 693379
• Molecular Formular: C19H21N3O
• Molecular Mass: 307.38954
• Monoisotopic Mass: 307.16846231
• SMILES: c1(nc2c([nH]1)cccc2)c1cc(CN2CCCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1CN1CCCC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C19H21N3O/c1-23-18-9-8-14(12-15(18)13-22-10-4-5-11-22)19-20-16-6-2-3-7-17(16)21-19/h2-3,6-9,12H,4-5,10-11,13H2,1H3,(H,20,21)
• InChIKey: DDSJDSLRDUGRSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-1,3-benzodiazole
• Synonyms: 2-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.55769
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.4080778
• LogD (pH = 7.4): 2.2731323
• Log P: 3.4737973
• Molar Refractivity: 102.617 cm^3
• Polarizability: 37.51292 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.15
• LOG S: -3.98
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4