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Oprea1_472229,Oprea1_549021,ZINC00924906,ASN 04367929, N-[(7,,8-dimeth

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摘 要:Oprea1_472229,Oprea1_549021,ZINC00924906,ASN 04367929, N-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,,3-dihydro-1,4-benzodioxine-7-sulfonamide,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)S(=O)(=O)C
[Synonyms]
Oprea1_472229
Oprea1_549021
ZINC00924906
ASN 04367929

[Structure]
Oprea1_472229,Oprea1_549021,ZINC00924906,ASN 04367929, N-[(7,,8-dimeth

[ Properties Computed from Structure]
Molecular Weight508.561203 [g/mol]
Molecular FormulaC27H25FN2O5S
XLogP4.1
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass508.146821
MonoIsotopic Mass508.146821
Topological Polar Surface Area84.9
Heavy Atom Count36
Formal Charge0
Complexity929
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-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-N-[(4-fluorophenyl)methyl]-2,
3-dihydro-1,4-benzodioxine-7-sulfonamide
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)S(=O)(=O)C4=CC5=C(C=C4)
OCCO5)C
InChI: InChI=1/C27H25FN2O5S/c1-17-3-6-20-13-21(27(31)29-26(20)18(17)2)16-30(15-
19-4-7-22(28)8-5-19)36(32,33)23-9-10-24-25(14-23)35-12-11-34-24/h3-10,
13-14H,11-12,15-16H2,1-2H3,(H,29,31)/f/h29H

 
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