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ASN 03368011 1-(2-dimethylaminoethyl)-3-(4-fluorophenyl)-1-[(6-methoxy

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摘 要:ASN 03368011 1-(2-dimethylaminoethyl)-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-,quinolin-3-yl)methyl]thiourea,Canonical SMILES: CN(C)CCN(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=S)NC3=CC=C(C=C3)F,InChI: InChI=1/C22H25FN4O2S/c1-26(2)10-11-27(22(30)24-18-6-4-17
[Synonyms]
ASN 03368011
[Structure]
ASN 03368011 1-(2-dimethylaminoethyl)-3-(4-fluorophenyl)-1-[(6-methoxy

[ Properties Computed from Structure]
Molecular Weight428.522903 [g/mol]
Molecular FormulaC22H25FN4O2S
XLogP2.1
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count7
Tautomer Count4
Exact Mass428.168225
MonoIsotopic Mass428.168225
Topological Polar Surface Area56.8
Heavy Atom Count30
Formal Charge0
Complexity637
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-(2-dimethylaminoethyl)-3-(4-fluorophenyl)-1-[(6-methoxy-2-oxo-1H-
quinolin-3-yl)methyl]thiourea
Canonical SMILES: CN(C)CCN(CC1=CC2=C(C=CC(=C2)OC)NC1=O)C(=S)NC3=CC=C(C=C3)F
InChI: InChI=1/C22H25FN4O2S/c1-26(2)10-11-27(22(30)24-18-6-4-17(23)5-7-18)14-
16-12-15-13-19(29-3)8-9-20(15)25-21(16)28/h4-9,12-13H,10-11,14H2,1-3H3,
(H,24,30)(H,25,28)/f/h24-25H

 
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