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Oprea1_649957,ASN 03223535, 5-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)

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摘 要:Oprea1_649957,ASN 03223535, 5-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-3H-,thieno[3,2-f][1,4]diazepin-2-one,Canonical SMILES: CC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=C(C=C3)OC)CC(=O)C4=CC=C(C=C4)OC,InChI: InChI=1/C24H22N2O4S/c1-15-12-20-2
[Synonyms]
Oprea1_649957
ASN 03223535

[Structure]
Oprea1_649957,ASN 03223535, 5-(4-methoxyphenyl)-1-[2-(4-methoxyphenyl)

[ Properties Computed from Structure]
Molecular Weight434.50748 [g/mol]
Molecular FormulaC24H22N2O4S
XLogP2.6
H-Bond Donor0
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass434.130028
MonoIsotopic Mass434.130028
Topological Polar Surface Area68.2
Heavy Atom Count31
Formal Charge0
Complexity683
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-methoxyphenyl)-1-[2-(4-methoxyphenyl)-2-oxoethyl]-7-methyl-3H-
thieno[3,2-f][1,4]diazepin-2-one
Canonical SMILES: CC1=CC2=C(S1)N(C(=O)CN=C2C3=CC=C(C=C3)OC)CC(=O)C4=CC=C(C=C4)OC
InChI: InChI=1/C24H22N2O4S/c1-15-12-20-23(17-6-10-19(30-3)11-7-17)25-13-22(28)
26(24(20)31-15)14-21(27)16-4-8-18(29-2)9-5-16/h4-12H,13-14H2,1-3H3

 
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