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Oprea1_134433,Oprea1_358604,ZINC00923835,ASN 04367448, N-[(6-ethoxy-2-

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摘 要:Oprea1_134433,Oprea1_358604,ZINC00923835,ASN 04367448, N-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[2-(2-,methylphenyl)ethyl]benzenesulfonamide,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC=CC=C3C)S(=O)(=O)C4=CC=C(C=C4)F,InChI:
[Synonyms]
Oprea1_134433
Oprea1_358604
ZINC00923835
ASN 04367448

[Structure]
Oprea1_134433,Oprea1_358604,ZINC00923835,ASN 04367448, N-[(6-ethoxy-2-

[ Properties Computed from Structure]
Molecular Weight494.577683 [g/mol]
Molecular FormulaC27H27FN2O4S
XLogP4.8
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count9
Tautomer Count2
Exact Mass494.167556
MonoIsotopic Mass494.167556
Topological Polar Surface Area75.7
Heavy Atom Count35
Formal Charge0
Complexity850
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-4-fluoro-N-[2-(2-
methylphenyl)ethyl]benzenesulfonamide
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC=CC=C3C)S(=O)(=O)C4=CC=C(C=C4)F
InChI: InChI=1/C27H27FN2O4S/c1-3-34-24-10-13-26-21(17-24)16-22(27(31)29-26)18-
30(15-14-20-7-5-4-6-19(20)2)35(32,33)25-11-8-23(28)9-12-25/h4-13,16-17H,
3,14-15,18H2,1-2H3,(H,29,31)/f/h29H

 
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