1-(6-methoxy-4-methylquinazolin-2-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrrolidine-2-carboxamide

• ChemBase ID: 518509
• Molecular Formular: C21H21F3N4O3
• Molecular Mass: 434.4116496
• Monoisotopic Mass: 434.15657521
• SMILES: c1(N2C(C(=O)NC(C(F)(F)F)c3occc3)CCC2)nc(c2c(n1)ccc(c2)OC)C
• Canonical SMILES: COc1ccc2c(c1)c(C)nc(n2)N1CCCC1C(=O)NC(C(F)(F)F)c1ccco1
• InChI: InChI=1S/C21H21F3N4O3/c1-12-14-11-13(30-2)7-8-15(14)26-20(25-12)28-9-3-5-16(28)19(29)27-18(21(22,23)24)17-6-4-10-31-17/h4,6-8,10-11,16,18H,3,5,9H2,1-2H3,(H,27,29)
• InChIKey: XXXNWRBKJDRZKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(6-methoxy-4-methylquinazolin-2-yl)-N-[2,2,2-trifluoro-1-(furan-2-yl)ethyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(6-methoxy-4-methyl-2-quinazolinyl)-N-[2,2,2-trifluoro-1-(2-furyl)ethyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.76442
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.461798
• LogD (pH = 7.4): 3.480929
• Log P: 3.497645
• Molar Refractivity: 106.4434 cm^3
• Polarizability: 40.56114 Å^3
• Polar Surface Area: 80.49 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: 4.45
• LOG S: -5.78
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 4