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Oprea1_552461,ZINC00924555,ASN 03223376,9-Allyl-5-p-tolyl-1,2,3,4,7,9-

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摘 要:Oprea1_552461,ZINC00924555,ASN 03223376,9-Allyl-5-p-tolyl-1,2,3,4,7,9-hexahydro-10-thia-6,9-diaza-benzo[a]azulen-8-one, 5-(4-methylphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,,2-f][1,4]diazepin-2-one,Canonical SMILES: CC1=CC=C(C=C1)C
[Synonyms]
Oprea1_552461
ZINC00924555
ASN 03223376
9-Allyl-5-p-tolyl-1,2,3,4,7,9-hexahydro-10-thia-6,9-diaza-benzo[a]azulen-8-one

[Structure]
Oprea1_552461,ZINC00924555,ASN 03223376,9-Allyl-5-p-tolyl-1,2,3,4,7,9-

[ Properties Computed from Structure]
Molecular Weight350.47718 [g/mol]
Molecular FormulaC21H22N2OS
XLogP3.1
H-Bond Donor0
H-Bond Acceptor2
Rotatable Bond Count3
Exact Mass350.145284
MonoIsotopic Mass350.145284
Topological Polar Surface Area32.7
Heavy Atom Count25
Formal Charge0
Complexity552
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: 5-(4-methylphenyl)-1-prop-2-enyl-6,7,8,9-tetrahydro-3H-[1]benzothiolo[3,
2-f][1,4]diazepin-2-one
Canonical SMILES: CC1=CC=C(C=C1)C2=NCC(=O)N(C3=C2C4=C(S3)CCCC4)CC=C
InChI: InChI=1/C21H22N2OS/c1-3-12-23-18(24)13-22-20(15-10-8-14(2)9-11-15)19-16-
6-4-5-7-17(16)25-21(19)23/h3,8-11H,1,4-7,12-13H2,2H3

 
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