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ZINC00880116 3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl

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摘 要:ZINC00880116 3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[,(2S)-oxolan-2-yl]methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)C(=S)NCC4=CC=CO4,Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C[C@@H]3CC
[Synonyms]
ZINC00880116
[Structure]
ZINC00880116 3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl

[ Properties Computed from Structure]
Molecular Weight427.5166 [g/mol]
Molecular FormulaC22H25N3O4S
XLogP1.3
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass427.156577
MonoIsotopic Mass427.156577
Topological Polar Surface Area76
Heavy Atom Count30
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-(furan-2-ylmethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]-1-[[
(2S)-oxolan-2-yl]methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3CCCO3)C(=S)NCC4=CC=CO4
Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C[C@@H]3CCCO3)C(=S)NCC4=CC=CO4
InChI: InChI=1/C22H25N3O4S/c1-27-17-6-7-20-15(11-17)10-16(21(26)24-20)13-25(14-
19-5-3-9-29-19)22(30)23-12-18-4-2-8-28-18/h2,4,6-8,10-11,19H,3,5,9,
12-14H2,1H3,(H,23,30)(H,24,26)/t19-/m0/s1/f/h23-24H

 
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