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ZINC00879952,ASN 03367108, 3-(furan-2-ylmethyl)-1-(2-hydroxyethyl)-1-[

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摘 要:ZINC00879952,ASN 03367108, 3-(furan-2-ylmethyl)-1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-,3-yl)methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=S)NCC3=CC=CO3,InChI: InChI=1/C19H21N3O4S/c1-25-15-4-5-17-13(10-15)9-14(18
[Synonyms]
ZINC00879952
ASN 03367108

[Structure]
ZINC00879952,ASN 03367108, 3-(furan-2-ylmethyl)-1-(2-hydroxyethyl)-1-[

[ Properties Computed from Structure]
Molecular Weight387.45274 [g/mol]
Molecular FormulaC19H21N3O4S
XLogP0.2
H-Bond Donor3
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass387.125277
MonoIsotopic Mass387.125277
Topological Polar Surface Area87
Heavy Atom Count27
Formal Charge0
Complexity571
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-(furan-2-ylmethyl)-1-(2-hydroxyethyl)-1-[(6-methoxy-2-oxo-1H-quinolin-
3-yl)methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCO)C(=S)NCC3=CC=CO3
InChI: InChI=1/C19H21N3O4S/c1-25-15-4-5-17-13(10-15)9-14(18(24)21-17)12-22(6-7-
23)19(27)20-11-16-3-2-8-26-16/h2-5,8-10,23H,6-7,11-12H2,1H3,(H,20,27)(H,
21,24)/f/h20-21H

 
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