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ASN 03368056 3-(3-chlorophenyl)-1-(2-dimethylaminoethyl)-1-[(7-methoxy

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摘 要:ASN 03368056 3-(3-chlorophenyl)-1-(2-dimethylaminoethyl)-1-[(7-methoxy-2-oxo-1H-,quinolin-3-yl)methyl]thiourea,Canonical SMILES: CN(C)CCN(CC1=CC2=C(C=C(C=C2)OC)NC1=O)C(=S)NC3=CC(=CC=C3)Cl,InChI: InChI=1/C22H25ClN4O2S/c1-26(2)9-10-27(22(30)24-18-6-4-5
[Synonyms]
ASN 03368056
[Structure]
ASN 03368056 3-(3-chlorophenyl)-1-(2-dimethylaminoethyl)-1-[(7-methoxy

[ Properties Computed from Structure]
Molecular Weight444.9775 [g/mol]
Molecular FormulaC22H25ClN4O2S
XLogP2.5
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass444.138674
MonoIsotopic Mass444.138674
Topological Polar Surface Area56.8
Heavy Atom Count30
Formal Charge0
Complexity645
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-(3-chlorophenyl)-1-(2-dimethylaminoethyl)-1-[(7-methoxy-2-oxo-1H-
quinolin-3-yl)methyl]thiourea
Canonical SMILES: CN(C)CCN(CC1=CC2=C(C=C(C=C2)OC)NC1=O)C(=S)NC3=CC(=CC=C3)Cl
InChI: InChI=1/C22H25ClN4O2S/c1-26(2)9-10-27(22(30)24-18-6-4-5-17(23)12-18)14-
16-11-15-7-8-19(29-3)13-20(15)25-21(16)28/h4-8,11-13H,9-10,14H2,1-3H3,
(H,24,30)(H,25,28)/f/h24-25H

 
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