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ASN 03366853 3-[2-(3,,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-

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摘 要:ASN 03366853 3-[2-(3,,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-,(pyridin-3-ylmethyl)thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)C(=S)NCCC4=CC(=C(C=C4)OC)OC,InChI: InChI=1/C28H30N4O4S/c1-34-23-
[Synonyms]
ASN 03366853
[Structure]
ASN 03366853 3-[2-(3,,4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-

[ Properties Computed from Structure]
Molecular Weight518.6272 [g/mol]
Molecular FormulaC28H30N4O4S
XLogP2.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count10
Tautomer Count4
Exact Mass518.198776
MonoIsotopic Mass518.198776
Topological Polar Surface Area85
Heavy Atom Count37
Formal Charge0
Complexity796
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-[2-(3,
4-dimethoxyphenyl)ethyl]-1-[(7-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-
(pyridin-3-ylmethyl)thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CN=CC=C3)C(=S)NCCC4=CC(=C(C=C4)OC)OC
InChI: InChI=1/C28H30N4O4S/c1-34-23-8-7-21-14-22(27(33)31-24(21)15-23)18-32(17-
20-5-4-11-29-16-20)28(37)30-12-10-19-6-9-25(35-2)26(13-19)36-3/h4-9,11,
13-16H,10,12,17-18H2,1-3H3,(H,30,37)(H,31,33)/f/h30-31H

 
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