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ASN 03366917 3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2

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摘 要:ASN 03366917 3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-,ylethyl)thiourea,Canonical SMILES: CCNC(=S)N(CCN1CCOCC1)CC2=CC3=C(C=C(C=C3)OC)NC2=O,InChI: InChI=1/C20H28N4O3S/c1-3-21-20(28)24(7-6-23-8-10-27-11-9-23)14-16-12-15-,4-
[Synonyms]
ASN 03366917
[Structure]
ASN 03366917 3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2

[ Properties Computed from Structure]
Molecular Weight404.52632 [g/mol]
Molecular FormulaC20H28N4O3S
XLogP0.4
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass404.188211
MonoIsotopic Mass404.188211
Topological Polar Surface Area66.1
Heavy Atom Count28
Formal Charge0
Complexity580
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: 3-ethyl-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-
ylethyl)thiourea
Canonical SMILES: CCNC(=S)N(CCN1CCOCC1)CC2=CC3=C(C=C(C=C3)OC)NC2=O
InChI: InChI=1/C20H28N4O3S/c1-3-21-20(28)24(7-6-23-8-10-27-11-9-23)14-16-12-15-
4-5-17(26-2)13-18(15)22-19(16)25/h4-5,12-13H,3,6-11,14H2,1-2H3,(H,21,
28)(H,22,25)/f/h21-22H

 
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