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Oprea1_192786,Oprea1_617858,ZINC00923123,ASN 04366611, N-cyclopentyl-N

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摘 要:Oprea1_192786,Oprea1_617858,ZINC00923123,ASN 04366611, N-cyclopentyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl]benzenesulfonamide,Canonical SMILES: C1CCC(C1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)S(=O)(=O)C5=CC=CC=C5,InChI: InChI=1/C
[Synonyms]
Oprea1_192786
Oprea1_617858
ZINC00923123
ASN 04366611

[Structure]
Oprea1_192786,Oprea1_617858,ZINC00923123,ASN 04366611, N-cyclopentyl-N

[ Properties Computed from Structure]
Molecular Weight440.51206 [g/mol]
Molecular FormulaC23H24N2O5S
XLogP2.8
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count5
Tautomer Count2
Exact Mass440.140593
MonoIsotopic Mass440.140593
Topological Polar Surface Area84.9
Heavy Atom Count31
Formal Charge0
Complexity795
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-cyclopentyl-N-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl]benzenesulfonamide
Canonical SMILES: C1CCC(C1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)S(=O)(=O)C5=CC=CC=C5
InChI: InChI=1/C23H24N2O5S/c26-23-17(12-16-13-21-22(14-20(16)24-23)30-11-10-29-
21)15-25(18-6-4-5-7-18)31(27,28)19-8-2-1-3-9-19/h1-3,8-9,12-14,18H,4-7,
10-11,15H2,(H,24,26)/f/h24H

 
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