4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one

• ChemBase ID: 388995
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: n1c([nH]c2c1cccc2)CNC1CC(=O)N(C1)CCCc1ccccc1
• Canonical SMILES: O=C1CC(CN1CCCc1ccccc1)NCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O/c26-21-13-17(15-25(21)12-6-9-16-7-2-1-3-8-16)22-14-20-23-18-10-4-5-11-19(18)24-20/h1-5,7-8,10-11,17,22H,6,9,12-15H2,(H,23,24)
• InChIKey: KEXYGCLUOGSTMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[(1H-1,3-benzodiazol-2-ylmethyl)amino]-1-(3-phenylpropyl)pyrrolidin-2-one
• Synonyms: 4-[(1H-benzimidazol-2-ylmethyl)amino]-1-(3-phenylpropyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.485308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9070453
• LogD (pH = 7.4): 2.383405
• Log P: 2.59237
• Molar Refractivity: 101.6129 cm^3
• Polarizability: 41.01457 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.78
• LOG S: -3.23
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 7