3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide

• ChemBase ID: 372140
• Molecular Formular: C20H20FN3O2S
• Molecular Mass: 385.4551032
• Monoisotopic Mass: 385.12602612
• SMILES: c1(=O)[nH]c(nc2c1cccc2)CN(C(=O)CCSCc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CSCCC(=O)N(Cc1nc2ccccc2c(=O)[nH]1)C
• InChI: InChI=1S/C20H20FN3O2S/c1-24(12-18-22-17-5-3-2-4-16(17)20(26)23-18)19(25)10-11-27-13-14-6-8-15(21)9-7-14/h2-9H,10-13H2,1H3,(H,22,23,26)
• InChIKey: YVXOCLZYZVCZAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[(4-oxo-3,4-dihydroquinazolin-2-yl)methyl]propanamide
• IUPAC Traditional name: 3-{[(4-fluorophenyl)methyl]sulfanyl}-N-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]propanamide
• Synonyms: 3-[(4-fluorobenzyl)thio]-N-methyl-N-[(4-oxo-3,4-dihydro-2-quinazolinyl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.6489
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7129393
• LogD (pH = 7.4): 2.7112584
• Log P: 2.7133737
• Molar Refractivity: 107.0495 cm^3
• Polarizability: 39.569828 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -4.21
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 7