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Oprea1_741997,ASN 04368989, 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-p

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摘 要:Oprea1_741997,ASN 04368989, 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-,methyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC=CC=C3)CC4=NN=NN4C(C)(C)C,InChI: InChI=1/C25H30N6O/c1-18-10-11-22-20(14-
[Synonyms]
Oprea1_741997
ASN 04368989

[Structure]
Oprea1_741997,ASN 04368989, 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-p

[ Properties Computed from Structure]
Molecular Weight430.5453 [g/mol]
Molecular FormulaC25H30N6O
XLogP3.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass430.24811
MonoIsotopic Mass430.24811
Topological Polar Surface Area75.9
Heavy Atom Count32
Formal Charge0
Complexity668
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: 3-[[(1-tert-butyltetrazol-5-yl)methyl-(2-phenylethyl)amino]methyl]-6-
methyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CCC3=CC=CC=C3)CC4=NN=NN4C(C)(C)C
InChI: InChI=1/C25H30N6O/c1-18-10-11-22-20(14-18)15-21(24(32)26-22)16-30(13-12-
19-8-6-5-7-9-19)17-23-27-28-29-31(23)25(2,3)4/h5-11,14-15H,12-13,
16-17H2,1-4H3,(H,26,32)/f/h26H

 
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