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ASN 03366707 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyp

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摘 要:ASN 03366707 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-,morpholin-4-ylpropyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=S)NC4=CC=CC=C4OC,InChI: InChI=1/C27H34N4O4S/c1-3-35-22-9-10-23-20(18-22)
[Synonyms]
ASN 03366707
[Structure]
ASN 03366707 1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyp

[ Properties Computed from Structure]
Molecular Weight510.64826 [g/mol]
Molecular FormulaC27H34N4O4S
XLogP2.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count10
Tautomer Count4
Exact Mass510.230076
MonoIsotopic Mass510.230076
Topological Polar Surface Area75.3
Heavy Atom Count36
Formal Charge0
Complexity760
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-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-(2-methoxyphenyl)-1-(3-
morpholin-4-ylpropyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCCN3CCOCC3)C(=S)NC4=CC=CC=C4OC
InChI: InChI=1/C27H34N4O4S/c1-3-35-22-9-10-23-20(18-22)17-21(26(32)28-23)19-31
(12-6-11-30-13-15-34-16-14-30)27(36)29-24-7-4-5-8-25(24)33-2/h4-5,7-10,
17-18H,3,6,11-16,19H2,1-2H3,(H,28,32)(H,29,36)/f/h28-29H

 
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