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Oprea1_742141,ZINC00932328,ASN 04455612, 2-[1-(3,4-dimethoxyphenyl)tet

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摘 要:Oprea1_742141,ZINC00932328,ASN 04455612, 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,,4-dimethylphenyl)acetamide,Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=C(C=C3)OC)OC)C,InChI: InChI=1/C19H21N5O3S/c1-12-5-6-14(9-13(12)2)20-18
[Synonyms]
Oprea1_742141
ZINC00932328
ASN 04455612

[Structure]
Oprea1_742141,ZINC00932328,ASN 04455612, 2-[1-(3,4-dimethoxyphenyl)tet

[ Properties Computed from Structure]
Molecular Weight399.46674 [g/mol]
Molecular FormulaC19H21N5O3S
XLogP2.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count2
Exact Mass399.13651
MonoIsotopic Mass399.13651
Topological Polar Surface Area91.2
Heavy Atom Count28
Formal Charge0
Complexity514
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: 2-[1-(3,4-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(3,
4-dimethylphenyl)acetamide
Canonical SMILES: CC1=C(C=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=C(C=C3)OC)OC)C
InChI: InChI=1/C19H21N5O3S/c1-12-5-6-14(9-13(12)2)20-18(25)11-28-19-21-22-23-24
(19)15-7-8-16(26-3)17(10-15)27-4/h5-10H,11H2,1-4H3,(H,20,25)/f/h20H

 
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