N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide

• ChemBase ID: 387782
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: C1(=O)N(CCC1C(=O)NCCc1nc2c(c(n1)C)CCCC2)c1ccccc1
• Canonical SMILES: O=C(C1CCN(C1=O)c1ccccc1)NCCc1nc(C)c2c(n1)CCCC2
• InChI: InChI=1S/C22H26N4O2/c1-15-17-9-5-6-10-19(17)25-20(24-15)11-13-23-21(27)18-12-14-26(22(18)28)16-7-3-2-4-8-16/h2-4,7-8,18H,5-6,9-14H2,1H3,(H,23,27)
• InChIKey: PTRCDMFIIPMXHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]-2-oxo-1-phenylpyrrolidine-3-carboxamide
• Synonyms: N-[2-(4-methyl-5,6,7,8-tetrahydro-2-quinazolinyl)ethyl]-2-oxo-1-phenyl-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.125686
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4450889
• LogD (pH = 7.4): 2.4454262
• Log P: 2.4454315
• Molar Refractivity: 107.0797 cm^3
• Polarizability: 40.947582 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.98
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 5