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2-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4

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摘 要: 2-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-,ium-4-ylpropyl)quinazolin-4-one,Canonical SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)SC2=NC3=CC=CC=C3C(=O)N2CCC[NH+]4CCOCC4,Isomeric SMILES: C[C@@H](C(=O)C1=CC(=CC=C1)Cl)SC2=NC3=CC=CC=C3C(=
[Synonyms]

[Structure]
 2-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4

[ Properties Computed from Structure]
Molecular Weight473.00748 [g/mol]
Molecular FormulaC24H27ClN3O3S+
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count8
Tautomer Count2
Exact Mass472.146165
MonoIsotopic Mass472.146165
Topological Polar Surface Area63.4
Heavy Atom Count32
Formal Charge1
Complexity700
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: 2-[(2S)-1-(3-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-3-(3-morpholin-4-
ium-4-ylpropyl)quinazolin-4-one
Canonical SMILES: CC(C(=O)C1=CC(=CC=C1)Cl)SC2=NC3=CC=CC=C3C(=O)N2CCC[NH+]4CCOCC4
Isomeric SMILES: C[C@@H](C(=O)C1=CC(=CC=C1)Cl)SC2=NC3=CC=CC=C3C(=O)N2CCC[NH+]4CCOCC4
InChI: InChI=1/C24H26ClN3O3S/c1-17(22(29)18-6-4-7-19(25)16-18)32-24-26-21-9-3-
2-8-20(21)23(30)28(24)11-5-10-27-12-14-31-15-13-27/h2-4,6-9,16-17H,5,
10-15H2,1H3/p+1/t17-/m0/s1/fC24H27ClN3O3S/h27H/q+1

 
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