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ASN 03272664 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan

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摘 要:ASN 03272664 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(2-,morpholin-4-ylethyl)thiourea,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCC4=CC=CO4)C,InChI: InChI=1/C24H30N4O3S/c1-17-5-6-19-14-20(23(29)2
[Synonyms]
ASN 03272664
[Structure]
ASN 03272664 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan

[ Properties Computed from Structure]
Molecular Weight454.585 [g/mol]
Molecular FormulaC24H30N4O3S
XLogP1.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass454.203862
MonoIsotopic Mass454.203862
Topological Polar Surface Area70
Heavy Atom Count32
Formal Charge0
Complexity697
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: 1-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-3-(furan-2-ylmethyl)-1-(2-
morpholin-4-ylethyl)thiourea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCC4=CC=CO4)C
InChI: InChI=1/C24H30N4O3S/c1-17-5-6-19-14-20(23(29)26-22(19)18(17)2)16-28(8-7-
27-9-12-30-13-10-27)24(32)25-15-21-4-3-11-31-21/h3-6,11,14H,7-10,12-13,
15-16H2,1-2H3,(H,25,32)(H,26,29)/f/h25-26H

 
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