N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide

• ChemBase ID: 446883
• Molecular Formular: C29H30N4O2
• Molecular Mass: 466.5741
• Monoisotopic Mass: 466.23687622
• SMILES: c1(nc2c([nH]1)cccc2)C(NC(=O)CCC1(NC(=O)CC1)Cc1ccc(c2ccccc2)cc1)C
• Canonical SMILES: O=C(NC(c1nc2c([nH]1)cccc2)C)CCC1(CCC(=O)N1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C29H30N4O2/c1-20(28-31-24-9-5-6-10-25(24)32-28)30-26(34)15-17-29(18-16-27(35)33-29)19-21-11-13-23(14-12-21)22-7-3-2-4-8-22/h2-14,20H,15-19H2,1H3,(H,30,34)(H,31,32)(H,33,35)
• InChIKey: LJAZAOOBMCVKCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• IUPAC Traditional name: N-[1-(1H-1,3-benzodiazol-2-yl)ethyl]-3-{5-oxo-2-[(4-phenylphenyl)methyl]pyrrolidin-2-yl}propanamide
• Synonyms: N-[1-(1H-benzimidazol-2-yl)ethyl]-3-[2-(4-biphenylylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.398663
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.027729
• LogD (pH = 7.4): 4.1357164
• Log P: 4.1373386
• Molar Refractivity: 135.9234 cm^3
• Polarizability: 55.35693 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.23
• LOG S: -5.02
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 8