3-[N-benzyl-1-(1-methyl-5-phenyl-1H-pyrrol-2-yl)formamido]propanamide

• ChemBase ID: 666431
• Molecular Formular: C22H23N3O2
• Molecular Mass: 361.43692
• Monoisotopic Mass: 361.17902699
• SMILES: c1(n(c(cc1)c1ccccc1)C)C(=O)N(CCC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)CCN(C(=O)c1ccc(n1C)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C22H23N3O2/c1-24-19(18-10-6-3-7-11-18)12-13-20(24)22(27)25(15-14-21(23)26)16-17-8-4-2-5-9-17/h2-13H,14-16H2,1H3,(H2,23,26)
• InChIKey: QGEIPENZVCDSIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[N-benzyl-1-(1-methyl-5-phenyl-1H-pyrrol-2-yl)formamido]propanamide
• IUPAC Traditional name: 3-[N-benzyl-1-(1-methyl-5-phenylpyrrol-2-yl)formamido]propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-benzyl-1-methyl-5-phenyl-1H-pyrrole-2-carboxamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.294596
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6945524
• LogD (pH = 7.4): 2.6945527
• Log P: 2.6945527
• Molar Refractivity: 106.6953 cm^3
• Polarizability: 41.76179 Å^3
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.74
• LOG S: -3.32
• Polar Surface Area: 68.33 Å^2
• Rotatable Bonds: 7