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(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-furan-2-yl-

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摘 要: (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-furan-2-yl-6-,methyl-1,4-dihydropyridine-3-carbonitrile,Canonical SMILES: CC1=C(C(C(=C(N1)SCC(=O)C2=CC=C(C=C2)F)C#N)C3=CC=CO3)C(=O)C,Isomeric SMILES: CC1=C([C@H](C(=C(N1)SCC(=O)C2=CC=C(C=C2)F
[Synonyms]

[Structure]
 (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-furan-2-yl-

[ Properties Computed from Structure]
Molecular Weight396.434683 [g/mol]
Molecular FormulaC21H17FN2O3S
XLogP2.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count16
Exact Mass396.094391
MonoIsotopic Mass396.094391
Topological Polar Surface Area83.1
Heavy Atom Count28
Formal Charge0
Complexity759
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: (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-4-furan-2-yl-6-
methyl-1,4-dihydropyridine-3-carbonitrile
Canonical SMILES: CC1=C(C(C(=C(N1)SCC(=O)C2=CC=C(C=C2)F)C#N)C3=CC=CO3)C(=O)C
Isomeric SMILES: CC1=C([C@H](C(=C(N1)SCC(=O)C2=CC=C(C=C2)F)C#N)C3=CC=CO3)C(=O)C
InChI: InChI=1/C21H17FN2O3S/c1-12-19(13(2)25)20(18-4-3-9-27-18)16(10-23)21(24-
12)28-11-17(26)14-5-7-15(22)8-6-14/h3-9,20,24H,11H2,1-2H3/t20-/m1/s1

 
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