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(2S)-3-(2,4-dimethoxyphenyl)-N-(2,,5-dimethylphenyl)-2-(2H-tetrazol-5

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摘 要: (2S)-3-(2,4-dimethoxyphenyl)-N-(2,,5-dimethylphenyl)-2-(2H-tetrazol-5-yl)propanamide,Canonical SMILES: CC1=CC(=C(C=C1)C)NC(=O)C(CC2=C(C=C(C=C2)OC)OC)C3=NNN=N3,Isomeric SMILES: CC1=CC(=C(C=C1)C)NC(=O)[C@@H](CC2=C(C=C(C=C2)OC)OC)C3=NNN=N3,InChI: InChI
[Synonyms]

[Structure]
 (2S)-3-(2,4-dimethoxyphenyl)-N-(2,,5-dimethylphenyl)-2-(2H-tetrazol-5

[ Properties Computed from Structure]
Molecular Weight381.42832 [g/mol]
Molecular FormulaC20H23N5O3
XLogP3.4
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count4
Exact Mass381.18009
MonoIsotopic Mass381.18009
Topological Polar Surface Area102
Heavy Atom Count28
Formal Charge0
Complexity508
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2S)-3-(2,4-dimethoxyphenyl)-N-(2,
5-dimethylphenyl)-2-(2H-tetrazol-5-yl)propanamide
Canonical SMILES: CC1=CC(=C(C=C1)C)NC(=O)C(CC2=C(C=C(C=C2)OC)OC)C3=NNN=N3
Isomeric SMILES: CC1=CC(=C(C=C1)C)NC(=O)[C@@H](CC2=C(C=C(C=C2)OC)OC)C3=NNN=N3
InChI: InChI=1/C20H23N5O3/c1-12-5-6-13(2)17(9-12)21-20(26)16(19-22-24-25-23-19)
10-14-7-8-15(27-3)11-18(14)28-4/h5-9,11,16H,10H2,1-4H3,(H,21,26)(H,22,
23,24,25)/t16-/m0/s1/f/h21,24H

 
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