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ASN 03367027 1-(1,,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-[(7-

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摘 要:ASN 03367027 1-(1,,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-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)NC5=CC=C(C=C5)F,InChI: InChI=1/C26H22FN3O4S/c1-32-21-8-3-1
[Synonyms]
ASN 03367027
[Structure]
ASN 03367027 1-(1,,3-benzodioxol-5-ylmethyl)-3-(4-fluorophenyl)-1-[(7-

[ Properties Computed from Structure]
Molecular Weight491.533983 [g/mol]
Molecular FormulaC26H22FN3O4S
XLogP3.7
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count4
Exact Mass491.131505
MonoIsotopic Mass491.131505
Topological Polar Surface Area72.1
Heavy Atom Count35
Formal Charge0
Complexity806
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-(4-fluorophenyl)-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)NC5=CC=C(C=C5)F
InChI: InChI=1/C26H22FN3O4S/c1-32-21-8-3-17-11-18(25(31)29-22(17)12-21)14-30(26
(35)28-20-6-4-19(27)5-7-20)13-16-2-9-23-24(10-16)34-15-33-23/h2-12H,
13-15H2,1H3,(H,28,35)(H,29,31)/f/h28-29H

 
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