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ASN 03367152 1-cyclohexyl-3-[2-(3,,4-dimethoxyphenyl)ethyl]-1-[(6-meth

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摘 要:ASN 03367152 1-cyclohexyl-3-[2-(3,,4-dimethoxyphenyl)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl],thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCCC3)C(=S)NCCC4=CC(=C(C=C4)OC)OC,InChI: InChI=1/C28H35N3O4S/c1-33-23-10-11-24-20(17
[Synonyms]
ASN 03367152
[Structure]
ASN 03367152 1-cyclohexyl-3-[2-(3,,4-dimethoxyphenyl)ethyl]-1-[(6-meth

[ Properties Computed from Structure]
Molecular Weight509.6602 [g/mol]
Molecular FormulaC28H35N3O4S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count9
Tautomer Count4
Exact Mass509.234827
MonoIsotopic Mass509.234827
Topological Polar Surface Area72.1
Heavy Atom Count36
Formal Charge0
Complexity772
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-cyclohexyl-3-[2-(3,
4-dimethoxyphenyl)ethyl]-1-[(6-methoxy-2-oxo-1H-quinolin-3-yl)methyl]
thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(C3CCCCC3)C(=S)NCCC4=CC(=C(C=C4)OC)OC
InChI: InChI=1/C28H35N3O4S/c1-33-23-10-11-24-20(17-23)16-21(27(32)30-24)18-31
(22-7-5-4-6-8-22)28(36)29-14-13-19-9-12-25(34-2)26(15-19)35-3/h9-12,
15-17,22H,4-8,13-14,18H2,1-3H3,(H,29,36)(H,30,32)/f/h29-30H

 
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