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ASN 03367297 1-(1,,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-methox

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摘 要:ASN 03367297 1-(1,,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-,3-yl)methyl]thiourea,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC5CCCCC5,InChI: InChI=1/C26H29N3O4S/c1-31-21-8-9-22-18(13-21)12
[Synonyms]
ASN 03367297
[Structure]
ASN 03367297 1-(1,,3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-methox

[ Properties Computed from Structure]
Molecular Weight479.59116 [g/mol]
Molecular FormulaC26H29N3O4S
XLogP3.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count6
Tautomer Count4
Exact Mass479.187877
MonoIsotopic Mass479.187877
Topological Polar Surface Area72.1
Heavy Atom Count34
Formal Charge0
Complexity771
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-(1,
3-benzodioxol-5-ylmethyl)-3-cyclohexyl-1-[(6-methoxy-2-oxo-1H-quinolin-
3-yl)methyl]thiourea
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)C(=S)NC5CCCCC5
InChI: InChI=1/C26H29N3O4S/c1-31-21-8-9-22-18(13-21)12-19(25(30)28-22)15-29(26
(34)27-20-5-3-2-4-6-20)14-17-7-10-23-24(11-17)33-16-32-23/h7-13,20H,2-6,
14-16H2,1H3,(H,27,34)(H,28,30)/f/h27-28H

 
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