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ZINC03561492 [(1S)-2-oxocyclopentyl],4-[2-[(4-fluorophenyl)amino]-2-ox

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摘 要:ZINC03561492 [(1S)-2-oxocyclopentyl],4-[2-[(4-fluorophenyl)amino]-2-oxoethoxy]-3-methoxybenzoate,Canonical SMILES: COC1=C(C=CC(=C1)C(=O)OC2CCCC2=O)OCC(=O)NC3=CC=C(C=C3)F,Isomeric SMILES: COC1=C(C=CC(=C1)C(=O)O[C@H]2CCCC2=O)OCC(=O)NC3=CC=C(C=C3)F,InCh
[Synonyms]
ZINC03561492
[Structure]
ZINC03561492 [(1S)-2-oxocyclopentyl],4-[2-[(4-fluorophenyl)amino]-2-ox

[ Properties Computed from Structure]
Molecular Weight401.385003 [g/mol]
Molecular FormulaC21H20FNO6
XLogP2.5
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count6
Exact Mass401.127466
MonoIsotopic Mass401.127466
Topological Polar Surface Area90.9
Heavy Atom Count29
Formal Charge0
Complexity592
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: [(1S)-2-oxocyclopentyl]
4-[2-[(4-fluorophenyl)amino]-2-oxoethoxy]-3-methoxybenzoate
Canonical SMILES: COC1=C(C=CC(=C1)C(=O)OC2CCCC2=O)OCC(=O)NC3=CC=C(C=C3)F
Isomeric SMILES: COC1=C(C=CC(=C1)C(=O)O[C@H]2CCCC2=O)OCC(=O)NC3=CC=C(C=C3)F
InChI: InChI=1/C21H20FNO6/c1-27-19-11-13(21(26)29-17-4-2-3-16(17)24)5-10-18(19)
28-12-20(25)23-15-8-6-14(22)7-9-15/h5-11,17H,2-4,12H2,1H3,(H,23,
25)/t17-/m0/s1/f/h23H

 
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