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ASN 03366809 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-ethoxy-2-oxo-1H-qui

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摘 要:ASN 03366809 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-,(furan-2-ylmethyl)thiourea,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NCC5=CC=CO5,InChI: InChI=1/C26H25N3O5S/c1-2-31-20-6-7-22
[Synonyms]
ASN 03366809
[Structure]
ASN 03366809 1-(1,,3-benzodioxol-5-ylmethyl)-1-[(6-ethoxy-2-oxo-1H-qui

[ Properties Computed from Structure]
Molecular Weight491.5588 [g/mol]
Molecular FormulaC26H25N3O5S
XLogP2.8
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass491.151492
MonoIsotopic Mass491.151492
Topological Polar Surface Area85.2
Heavy Atom Count35
Formal Charge0
Complexity795
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)-1-[(6-ethoxy-2-oxo-1H-quinolin-3-yl)methyl]-3-
(furan-2-ylmethyl)thiourea
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NCC5=CC=CO5
InChI: InChI=1/C26H25N3O5S/c1-2-31-20-6-7-22-18(12-20)11-19(25(30)28-22)15-29
(26(35)27-13-21-4-3-9-32-21)14-17-5-8-23-24(10-17)34-16-33-23/h3-12H,2,
13-16H2,1H3,(H,27,35)(H,28,30)/f/h27-28H

 
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