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ASN 03272659 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-mor

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摘 要:ASN 03272659 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-,(phenylmethyl)thiourea,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCC4=CC=CC=C4)C,InChI: InChI=1/C26H32N4O2S/c1-19-8-9-22-16-23(25(31)28-
[Synonyms]
ASN 03272659
[Structure]
ASN 03272659 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-mor

[ Properties Computed from Structure]
Molecular Weight464.62288 [g/mol]
Molecular FormulaC26H32N4O2S
XLogP2.4
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass464.224597
MonoIsotopic Mass464.224597
Topological Polar Surface Area56.8
Heavy Atom Count33
Formal Charge0
Complexity702
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]-1-(2-morpholin-4-ylethyl)-3-
(phenylmethyl)thiourea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CCN3CCOCC3)C(=S)NCC4=CC=CC=C4)C
InChI: InChI=1/C26H32N4O2S/c1-19-8-9-22-16-23(25(31)28-24(22)20(19)2)18-30(11-
10-29-12-14-32-15-13-29)26(33)27-17-21-6-4-3-5-7-21/h3-9,16H,10-15,
17-18H2,1-2H3,(H,27,33)(H,28,31)/f/h27-28H

 
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