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ZINC00933031,ASN 04460603, N'-[2-(6-ethoxy-3-methylquinolin-2-yl)sulfa

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摘 要:ZINC00933031,ASN 04460603, N'-[2-(6-ethoxy-3-methylquinolin-2-yl)sulfanylacetyl]-3-,methylbenzohydrazide,Canonical SMILES: CCOC1=CC2=CC(=C(N=C2C=C1)SCC(=O)NNC(=O)C3=CC(=CC=C3)C)C,InChI: InChI=1/C22H23N3O3S/c1-4-28-18-8-9-19-17(12-18)11-15(3)22(23-19)
[Synonyms]
ZINC00933031
ASN 04460603

[Structure]
ZINC00933031,ASN 04460603, N'-[2-(6-ethoxy-3-methylquinolin-2-yl)sulfa

[ Properties Computed from Structure]
Molecular Weight409.50132 [g/mol]
Molecular FormulaC22H23N3O3S
XLogP4.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass409.146012
MonoIsotopic Mass409.146012
Topological Polar Surface Area80.3
Heavy Atom Count29
Formal Charge0
Complexity561
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'-[2-(6-ethoxy-3-methylquinolin-2-yl)sulfanylacetyl]-3-
methylbenzohydrazide
Canonical SMILES: CCOC1=CC2=CC(=C(N=C2C=C1)SCC(=O)NNC(=O)C3=CC(=CC=C3)C)C
InChI: InChI=1/C22H23N3O3S/c1-4-28-18-8-9-19-17(12-18)11-15(3)22(23-19)29-13-20
(26)24-25-21(27)16-7-5-6-14(2)10-16/h5-12H,4,13H2,1-3H3,(H,24,26)(H,25,
27)/f/h24-25H

 
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