ethyl 4,4,4-trifluoro-3-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamido]butanoate

• ChemBase ID: 386673
• Molecular Formular: C18H20F3N3O4
• Molecular Mass: 399.3643096
• Monoisotopic Mass: 399.1405908
• SMILES: c1(=O)n(cnc2c1cccc2)CCCC(=O)NC(C(F)(F)F)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC(C(F)(F)F)NC(=O)CCCn1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C18H20F3N3O4/c1-2-28-16(26)10-14(18(19,20)21)23-15(25)8-5-9-24-11-22-13-7-4-3-6-12(13)17(24)27/h3-4,6-7,11,14H,2,5,8-10H2,1H3,(H,23,25)
• InChIKey: KWZJPTDAQZJTLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,4,4-trifluoro-3-[4-(4-oxo-3,4-dihydroquinazolin-3-yl)butanamido]butanoate
• IUPAC Traditional name: ethyl 4,4,4-trifluoro-3-[4-(4-oxoquinazolin-3-yl)butanamido]butanoate
• Synonyms: ethyl 4,4,4-trifluoro-3-{[4-(4-oxoquinazolin-3(4H)-yl)butanoyl]amino}butanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.403554
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5992641
• LogD (pH = 7.4): 1.5975494
• Log P: 1.60137
• Molar Refractivity: 95.476 cm^3
• Polarizability: 34.851242 Å^3
• Polar Surface Area: 88.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.21
• LOG S: -4.0
• Polar Surface Area: 90.29 Å^2
• Rotatable Bonds: 9