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1-[(S)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepa

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摘 要: 1-[(S)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane,Canonical SMILES: COC1=CC=CC=C1C(C2=NN=NN2CCC3=CC=CC=C3)N4CCCCCC4,Isomeric SMILES: COC1=CC=CC=C1[C@@H](C2=NN=NN2CCC3=CC=CC=C3)N4CCCCCC4,InChI: InChI=1/C23H29N5O/c1-29-21-14-8-7-
[Synonyms]

[Structure]
 1-[(S)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepa

[ Properties Computed from Structure]
Molecular Weight391.50926 [g/mol]
Molecular FormulaC23H29N5O
XLogP3.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count7
Exact Mass391.237211
MonoIsotopic Mass391.237211
Topological Polar Surface Area56.1
Heavy Atom Count29
Formal Charge0
Complexity464
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-[(S)-(2-methoxyphenyl)-[1-(2-phenylethyl)tetrazol-5-yl]methyl]azepane
Canonical SMILES: COC1=CC=CC=C1C(C2=NN=NN2CCC3=CC=CC=C3)N4CCCCCC4
Isomeric SMILES: COC1=CC=CC=C1[C@@H](C2=NN=NN2CCC3=CC=CC=C3)N4CCCCCC4
InChI: InChI=1/C23H29N5O/c1-29-21-14-8-7-13-20(21)22(27-16-9-2-3-10-17-27)23-
24-25-26-28(23)18-15-19-11-5-4-6-12-19/h4-8,11-14,22H,2-3,9-10,15-18H2,
1H3/t22-/m0/s1

 
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