2-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-dihydroquinazoline-4-carboxamide

• ChemBase ID: 358049
• Molecular Formular: C25H18F3N3O4
• Molecular Mass: 481.4233296
• Monoisotopic Mass: 481.12494073
• SMILES: c1(nc(=O)[nH]c2c1cccc2)C(=O)NCC1Oc2c(cc(c3cc(OC(F)(F)F)ccc3)cc2)C1
• Canonical SMILES: O=C(c1nc(=O)[nH]c2c1cccc2)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C25H18F3N3O4/c26-25(27,28)35-17-5-3-4-14(11-17)15-8-9-21-16(10-15)12-18(34-21)13-29-23(32)22-19-6-1-2-7-20(19)30-24(33)31-22/h1-11,18H,12-13H2,(H,29,32)(H,30,31,33)
• InChIKey: FIFWFORDEVURLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-dihydroquinazoline-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1H-quinazoline-4-carboxamide
• Synonyms: 2-oxo-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-1,2-dihydro-4-quinazolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.066353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.2128716
• LogD (pH = 7.4): 5.211994
• Log P: 5.2128825
• Molar Refractivity: 117.2099 cm^3
• Polarizability: 45.962242 Å^3
• Polar Surface Area: 89.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.39
• LOG S: -7.24
• Polar Surface Area: 93.31 Å^2
• Rotatable Bonds: 5