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1-[(R)-(2-methoxyphenyl)-[1-(phenylmethyl)tetrazol-5-yl]methyl]azepan

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摘 要: 1-[(R)-(2-methoxyphenyl)-[1-(phenylmethyl)tetrazol-5-yl]methyl]azepane,Canonical SMILES: COC1=CC=CC=C1C(C2=NN=NN2CC3=CC=CC=C3)N4CCCCCC4,Isomeric SMILES: COC1=CC=CC=C1[C@H](C2=NN=NN2CC3=CC=CC=C3)N4CCCCCC4,InChI: InChI=1/C22H27N5O/c1-28-20-14-8-7-13-1
[Synonyms]

[Structure]
 1-[(R)-(2-methoxyphenyl)-[1-(phenylmethyl)tetrazol-5-yl]methyl]azepan

[ Properties Computed from Structure]
Molecular Weight377.48268 [g/mol]
Molecular FormulaC22H27N5O
XLogP3.2
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count6
Exact Mass377.221561
MonoIsotopic Mass377.221561
Topological Polar Surface Area56.1
Heavy Atom Count28
Formal Charge0
Complexity450
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: 1-[(R)-(2-methoxyphenyl)-[1-(phenylmethyl)tetrazol-5-yl]methyl]azepane
Canonical SMILES: COC1=CC=CC=C1C(C2=NN=NN2CC3=CC=CC=C3)N4CCCCCC4
Isomeric SMILES: COC1=CC=CC=C1[C@H](C2=NN=NN2CC3=CC=CC=C3)N4CCCCCC4
InChI: InChI=1/C22H27N5O/c1-28-20-14-8-7-13-19(20)21(26-15-9-2-3-10-16-26)22-
23-24-25-27(22)17-18-11-5-4-6-12-18/h4-8,11-14,21H,2-3,9-10,15-17H2,
1H3/t21-/m1/s1

 
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