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(2S)-3-(2-methoxyphenyl)-N-naphthalen-1-yl-2-(2H-tetrazol-5-yl),propa

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摘 要: (2S)-3-(2-methoxyphenyl)-N-naphthalen-1-yl-2-(2H-tetrazol-5-yl),propanamide,Canonical SMILES: COC1=CC=CC=C1CC(C2=NNN=N2)C(=O)NC3=CC=CC4=CC=CC=C43,Isomeric SMILES: COC1=CC=CC=C1C[C@@H](C2=NNN=N2)C(=O)NC3=CC=CC4=CC=CC=C43,InChI: InChI=1/C21H19N5O2/c1-
[Synonyms]

[Structure]
 (2S)-3-(2-methoxyphenyl)-N-naphthalen-1-yl-2-(2H-tetrazol-5-yl),propa

[ Properties Computed from Structure]
Molecular Weight373.40786 [g/mol]
Molecular FormulaC21H19N5O2
XLogP4.1
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count6
Tautomer Count4
Exact Mass373.153875
MonoIsotopic Mass373.153875
Topological Polar Surface Area92.8
Heavy Atom Count28
Formal Charge0
Complexity519
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-methoxyphenyl)-N-naphthalen-1-yl-2-(2H-tetrazol-5-yl)
propanamide
Canonical SMILES: COC1=CC=CC=C1CC(C2=NNN=N2)C(=O)NC3=CC=CC4=CC=CC=C43
Isomeric SMILES: COC1=CC=CC=C1C[C@@H](C2=NNN=N2)C(=O)NC3=CC=CC4=CC=CC=C43
InChI: InChI=1/C21H19N5O2/c1-28-19-12-5-3-8-15(19)13-17(20-23-25-26-24-20)21
(27)22-18-11-6-9-14-7-2-4-10-16(14)18/h2-12,17H,13H2,1H3,(H,22,27)(H,23,
24,25,26)/t17-/m0/s1/f/h22,25H

 
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