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4-(8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-methylpiperid

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摘 要: 4-(8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-methylpiperidine,Canonical SMILES: CN1CCC(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC,InChI: InChI=1/C21H25NOS/c1-22-11-9-15(10-12-22)18-13-16-5-3-4-6-20(16)24-21-8-,7-17(23-2)14-19(18)21/h3-8,14-15,18
[Synonyms]

[Structure]
 4-(8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-methylpiperid

[ Properties Computed from Structure]
Molecular Weight339.4943 [g/mol]
Molecular FormulaC21H25NOS
XLogP4.5
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count2
Exact Mass339.165685
MonoIsotopic Mass339.165685
Topological Polar Surface Area12.5
Heavy Atom Count24
Formal Charge0
Complexity409
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 4-(8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-1-methylpiperidine
Canonical SMILES: CN1CCC(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)OC
InChI: InChI=1/C21H25NOS/c1-22-11-9-15(10-12-22)18-13-16-5-3-4-6-20(16)24-21-8-
7-17(23-2)14-19(18)21/h3-8,14-15,18H,9-13H2,1-2H3

 
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