1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 336606
• Molecular Formular: C23H23F3N4O3S
• Molecular Mass: 492.5139296
• Monoisotopic Mass: 492.14429628
• SMILES: c1(N2C(C(=O)NCc3cc(C(F)(F)F)ccc3)CCC2)nc2c(c(n1)C)ccc(S(=O)(=O)C)c2
• Canonical SMILES: O=C(C1CCCN1c1nc(C)c2c(n1)cc(cc2)S(=O)(=O)C)NCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O3S/c1-14-18-9-8-17(34(2,32)33)12-19(18)29-22(28-14)30-10-4-7-20(30)21(31)27-13-15-5-3-6-16(11-15)23(24,25)26/h3,5-6,8-9,11-12,20H,4,7,10,13H2,1-2H3,(H,27,31)
• InChIKey: MQSIGUUWFZJNBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(7-methanesulfonyl-4-methylquinazolin-2-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-[4-methyl-7-(methylsulfonyl)-2-quinazolinyl]-N-[3-(trifluoromethyl)benzyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.275975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2982574
• LogD (pH = 7.4): 3.2983613
• Log P: 3.2983632
• Molar Refractivity: 122.4463 cm^3
• Polarizability: 47.10292 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.53
• LOG S: -5.84
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 4