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ASN 03367039 1-(1,,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethyl)-1-[(

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摘 要:ASN 03367039 1-(1,,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-,quinolin-3-yl)methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NCC5=CC=CO5,InChI: InChI=1/C25H23N3O5S/c1-30-19-6-5-17-1
[Synonyms]
ASN 03367039
[Structure]
ASN 03367039 1-(1,,3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethyl)-1-[(

[ Properties Computed from Structure]
Molecular Weight477.53222 [g/mol]
Molecular FormulaC25H23N3O5S
XLogP2.4
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count7
Tautomer Count4
Exact Mass477.135842
MonoIsotopic Mass477.135842
Topological Polar Surface Area85.2
Heavy Atom Count34
Formal Charge0
Complexity780
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-(1,
3-benzodioxol-5-ylmethyl)-3-(furan-2-ylmethyl)-1-[(7-methoxy-2-oxo-1H-
quinolin-3-yl)methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NCC5=CC=CO5
InChI: InChI=1/C25H23N3O5S/c1-30-19-6-5-17-10-18(24(29)27-21(17)11-19)14-28(25
(34)26-12-20-3-2-8-31-20)13-16-4-7-22-23(9-16)33-15-32-22/h2-11H,
12-15H2,1H3,(H,26,34)(H,27,29)/f/h26-27H

 
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