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ASN 03368028 3-cyclohexyl-1-(2-dimethylaminoethyl)-1-[(6-methoxy-2-oxo

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摘 要:ASN 03368028 3-cyclohexyl-1-(2-dimethylaminoethyl)-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)NC3CCCCC3,InChI: InChI=1/C22H32N4O2S/c1-25(2)11-12-26(22(29)23-18-7-5-4-6-8-18)15-17-
[Synonyms]
ASN 03368028
[Structure]
ASN 03368028 3-cyclohexyl-1-(2-dimethylaminoethyl)-1-[(6-methoxy-2-oxo

[ Properties Computed from Structure]
Molecular Weight416.58008 [g/mol]
Molecular FormulaC22H32N4O2S
XLogP2.2
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count7
Tautomer Count4
Exact Mass416.224597
MonoIsotopic Mass416.224597
Topological Polar Surface Area56.8
Heavy Atom Count29
Formal Charge0
Complexity604
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-cyclohexyl-1-(2-dimethylaminoethyl)-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)NC3CCCCC3
InChI: InChI=1/C22H32N4O2S/c1-25(2)11-12-26(22(29)23-18-7-5-4-6-8-18)15-17-13-
16-14-19(28-3)9-10-20(16)24-21(17)27/h9-10,13-14,18H,4-8,11-12,15H2,
1-3H3,(H,23,29)(H,24,27)/f/h23-24H

 
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