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N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]

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摘 要: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl],methyl]quinazolin-2-yl]sulfanylacetamide,Canonical SMILES: C1CC(OC1)CN2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F,Isomeric SMILES: C1C[C@@H](OC1)CN2C(=O)C3=CC=CC=C3N=C2
[Synonyms]

[Structure]
 N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]

[ Properties Computed from Structure]
Molecular Weight497.91777 [g/mol]
Molecular FormulaC22H19ClF3N3O3S
XLogP4
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass497.078774
MonoIsotopic Mass497.078774
Topological Polar Surface Area71
Heavy Atom Count33
Formal Charge0
Complexity769
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-oxo-3-[[(2R)-oxolan-2-yl]
methyl]quinazolin-2-yl]sulfanylacetamide
Canonical SMILES: C1CC(OC1)CN2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F
Isomeric SMILES: C1C[C@@H](OC1)CN2C(=O)C3=CC=CC=C3N=C2SCC(=O)NC4=CC(=C(C=C4)Cl)C(F)(F)F
InChI: InChI=1/C22H19ClF3N3O3S/c23-17-8-7-13(10-16(17)22(24,
25)26)27-19(30)12-33-21-28-18-6-2-1-5-15(18)20(31)29(21)11-14-4-3-9-32-
14/h1-2,5-8,10,14H,3-4,9,11-12H2,(H,27,30)/t14-/m1/s1/f/h27H

 
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