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ASN 03366924 3-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl

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摘 要:ASN 03366924 3-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-,morpholin-4-ylethyl)thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCC4=CC=CO4,InChI: InChI=1/C23H28N4O4S/c1-29-19-5-4-17-13-18(22(28)25-2
[Synonyms]
ASN 03366924
[Structure]
ASN 03366924 3-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl

[ Properties Computed from Structure]
Molecular Weight456.55782 [g/mol]
Molecular FormulaC23H28N4O4S
XLogP0.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass456.183126
MonoIsotopic Mass456.183126
Topological Polar Surface Area79.2
Heavy Atom Count32
Formal Charge0
Complexity685
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-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-
morpholin-4-ylethyl)thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCC4=CC=CO4
InChI: InChI=1/C23H28N4O4S/c1-29-19-5-4-17-13-18(22(28)25-21(17)14-19)16-27(7-
6-26-8-11-30-12-9-26)23(32)24-15-20-3-2-10-31-20/h2-5,10,13-14H,6-9,
11-12,15-16H2,1H3,(H,24,32)(H,25,28)/f/h24-25H

 
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