2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 574759
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: n1c([nH]c2c1cccc2)COCC(=O)N1CC(Cc2ccc(cc2)CO)CC1
• Canonical SMILES: OCc1ccc(cc1)CC1CCN(C1)C(=O)COCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N3O3/c26-13-17-7-5-16(6-8-17)11-18-9-10-25(12-18)22(27)15-28-14-21-23-19-3-1-2-4-20(19)24-21/h1-8,18,26H,9-15H2,(H,23,24)
• InChIKey: HEMXEYMMDLZIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-ylmethoxy)-1-(3-{[4-(hydroxymethyl)phenyl]methyl}pyrrolidin-1-yl)ethanone
• Synonyms: [4-({1-[(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidin-3-yl}methyl)phenyl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.18603
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.83707
• LogD (pH = 7.4): 1.9075859
• Log P: 1.9086332
• Molar Refractivity: 107.0873 cm^3
• Polarizability: 42.59635 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.73
• LOG S: -4.3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 7