N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 483623
• Molecular Formular: C22H23FN4O
• Molecular Mass: 378.4426232
• Monoisotopic Mass: 378.1855896
• SMILES: c1(N2C(C(=O)NCc3cc(c(cc3)C)F)CCC2)nc(c2c(n1)cccc2)C
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cccc2)NCc1ccc(c(c1)F)C
• InChI: InChI=1S/C22H23FN4O/c1-14-9-10-16(12-18(14)23)13-24-21(28)20-8-5-11-27(20)22-25-15(2)17-6-3-4-7-19(17)26-22/h3-4,6-7,9-10,12,20H,5,8,11,13H2,1-2H3,(H,24,28)
• InChIKey: OFOFHOGYVWKJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methylquinazolin-2-yl)pyrrolidine-2-carboxamide
• Synonyms: N-(3-fluoro-4-methylbenzyl)-1-(4-methyl-2-quinazolinyl)prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.572953
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.204777
• LogD (pH = 7.4): 4.2359176
• Log P: 4.2363296
• Molar Refractivity: 107.7266 cm^3
• Polarizability: 41.481747 Å^3
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.46
• LOG S: -6.37
• Polar Surface Area: 58.12 Å^2
• Rotatable Bonds: 4