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ASN 03366938 3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)m

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摘 要:ASN 03366938 3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-,morpholin-4-ylpropyl)thiourea,Canonical SMILES: CCOC1=CC=C(C=C1)NC(=S)N(CCCN2CCOCC2)CC3=CC4=C(C=C(C=C4)OC)NC3=O,InChI: InChI=1/C27H34N4O4S/c1-3-35-23-9-6-22(7-10-23)28
[Synonyms]
ASN 03366938
[Structure]
ASN 03366938 3-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)m

[ 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
Complexity752
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-(4-ethoxyphenyl)-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-(3-
morpholin-4-ylpropyl)thiourea
Canonical SMILES: CCOC1=CC=C(C=C1)NC(=S)N(CCCN2CCOCC2)CC3=CC4=C(C=C(C=C4)OC)NC3=O
InChI: InChI=1/C27H34N4O4S/c1-3-35-23-9-6-22(7-10-23)28-27(36)31(12-4-11-30-13-
15-34-16-14-30)19-21-17-20-5-8-24(33-2)18-25(20)29-26(21)32/h5-10,
17-18H,3-4,11-16,19H2,1-2H3,(H,28,36)(H,29,32)/f/h28-29H

 
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