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Oprea1_149513,Oprea1_361786,ZINC00932308,ASN 04455567, 2-[1-(3,,5-dime

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摘 要:Oprea1_149513,Oprea1_361786,ZINC00932308,ASN 04455567, 2-[1-(3,,5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-dimethylaminophenyl),acetamide,Canonical SMILES: CN(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=CC(=C3)OC)OC,InChI: InChI=1/C19H22N6O3S/c1-24(2)1
[Synonyms]
Oprea1_149513
Oprea1_361786
ZINC00932308
ASN 04455567

[Structure]
Oprea1_149513,Oprea1_361786,ZINC00932308,ASN 04455567, 2-[1-(3,,5-dime

[ Properties Computed from Structure]
Molecular Weight414.48138 [g/mol]
Molecular FormulaC19H22N6O3S
XLogP1.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count2
Exact Mass414.147409
MonoIsotopic Mass414.147409
Topological Polar Surface Area94.4
Heavy Atom Count29
Formal Charge0
Complexity508
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,
5-dimethoxyphenyl)tetrazol-5-yl]sulfanyl-N-(4-dimethylaminophenyl)
acetamide
Canonical SMILES: CN(C)C1=CC=C(C=C1)NC(=O)CSC2=NN=NN2C3=CC(=CC(=C3)OC)OC
InChI: InChI=1/C19H22N6O3S/c1-24(2)14-7-5-13(6-8-14)20-18(26)12-29-19-21-22-23-
25(19)15-9-16(27-3)11-17(10-15)28-4/h5-11H,12H2,1-4H3,(H,20,26)/f/h20H

 
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