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1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)

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摘 要: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-,[[(2R)-oxolan-2-yl]methyl]thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCOCC3)C(=S)NCC4CCCO4,Isomeric SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCOCC3)C(=S)
[Synonyms]

[Structure]
 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)

[ Properties Computed from Structure]
Molecular Weight474.61616 [g/mol]
Molecular FormulaC24H34N4O4S
XLogP0.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count9
Tautomer Count4
Exact Mass474.230076
MonoIsotopic Mass474.230076
Topological Polar Surface Area75.3
Heavy Atom Count33
Formal Charge0
Complexity700
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(2-morpholin-4-ylethyl)-3-
[[(2R)-oxolan-2-yl]methyl]thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCOCC3)C(=S)NCC4CCCO4
Isomeric SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCN3CCOCC3)C(=S)NC[C@H]4CCCO4
InChI: InChI=1/C24H34N4O4S/c1-2-31-20-5-6-22-18(15-20)14-19(23(29)26-22)17-28
(8-7-27-9-12-30-13-10-27)24(33)25-16-21-4-3-11-32-21/h5-6,14-15,21H,2-4,
7-13,16-17H2,1H3,(H,25,33)(H,26,29)/t21-/m1/s1/f/h25-26H

 
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