3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanamide

• ChemBase ID: 353745
• Molecular Formular: C25H27FN4O4
• Molecular Mass: 466.5046832
• Monoisotopic Mass: 466.20163358
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CCNC(=O)CCC1(NC(=O)CC1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCCc2nc3ccccc3c(=O)[nH]2)CCC(=O)N1)F
• InChI: InChI=1S/C25H27FN4O4/c1-34-17-6-7-19(26)16(14-17)15-25(12-9-23(32)30-25)11-8-22(31)27-13-10-21-28-20-5-3-2-4-18(20)24(33)29-21/h2-7,14H,8-13,15H2,1H3,(H,27,31)(H,30,32)(H,28,29,33)
• InChIKey: QVCNRWHAQYQVQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-oxo-3,4-dihydroquinazolin-2-yl)ethyl]propanamide
• IUPAC Traditional name: 3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]propanamide
• Synonyms: 3-[2-(2-fluoro-5-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[2-(4-oxo-3,4-dihydro-2-quinazolinyl)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.896124
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5309417
• LogD (pH = 7.4): 1.5332224
• Log P: 1.5342644
• Molar Refractivity: 125.653 cm^3
• Polarizability: 46.921432 Å^3
• Polar Surface Area: 108.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.11
• LOG S: -3.32
• Polar Surface Area: 113.18 Å^2
• Rotatable Bonds: 8