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Oprea1_380471,ASN 04426136, 1-(2-morpholin-4-ylethyl)-5-phenyl-6,7,8,,

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摘 要:Oprea1_380471,ASN 04426136, 1-(2-morpholin-4-ylethyl)-5-phenyl-6,7,8,,9-tetrahydro-3H-[1]benzothiolo[3,2-f][1,4]diazepin-2-one,Canonical SMILES: C1CCC2=C(C1)C3=C(S2)N(C(=O)CN=C3C4=CC=CC=C4)CCN5CCOCC5,InChI: InChI=1/C23H27N3O2S/c27-20-16-24-22(17-6-2-
[Synonyms]
Oprea1_380471
ASN 04426136

[Structure]
Oprea1_380471,ASN 04426136, 1-(2-morpholin-4-ylethyl)-5-phenyl-6,7,8,,

[ Properties Computed from Structure]
Molecular Weight409.54438 [g/mol]
Molecular FormulaC23H27N3O2S
XLogP1.5
H-Bond Donor0
H-Bond Acceptor4
Rotatable Bond Count4
Exact Mass409.182398
MonoIsotopic Mass409.182398
Topological Polar Surface Area45.1
Heavy Atom Count29
Formal Charge0
Complexity615
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-(2-morpholin-4-ylethyl)-5-phenyl-6,7,8,
9-tetrahydro-3H-[1]benzothiolo[3,2-f][1,4]diazepin-2-one
Canonical SMILES: C1CCC2=C(C1)C3=C(S2)N(C(=O)CN=C3C4=CC=CC=C4)CCN5CCOCC5
InChI: InChI=1/C23H27N3O2S/c27-20-16-24-22(17-6-2-1-3-7-17)21-18-8-4-5-9-19(18)
29-23(21)26(20)11-10-25-12-14-28-15-13-25/h1-3,6-7H,4-5,8-16H2

 
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