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Oprea1_311855,ASN 04369478, 7,,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)t

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摘 要:Oprea1_311855,ASN 04369478, 7,,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-,ylmethyl)amino]methyl]-1H-quinolin-2-one,Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=CS2)CC3=CC4=C(C(=C(C=C4)C)C)NC3=O,InChI: InChI=1/C24H30N6O
[Synonyms]
Oprea1_311855
ASN 04369478

[Structure]
Oprea1_311855,ASN 04369478, 7,,8-dimethyl-3-[[[1-(2-methylbutan-2-yl)t

[ Properties Computed from Structure]
Molecular Weight450.5996 [g/mol]
Molecular FormulaC24H30N6OS
XLogP2.7
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass450.22018
MonoIsotopic Mass450.22018
Topological Polar Surface Area75.9
Heavy Atom Count32
Formal Charge0
Complexity700
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: 7,
8-dimethyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-(thiophen-2-
ylmethyl)amino]methyl]-1H-quinolin-2-one
Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2=CC=CS2)CC3=CC4=C(C(=C(C=C4)C)C)NC3=O
InChI: InChI=1/C24H30N6OS/c1-6-24(4,
5)30-21(26-27-28-30)15-29(14-20-8-7-11-32-20)13-19-12-18-10-9-16(2)17(3)
22(18)25-23(19)31/h7-12H,6,13-15H2,1-5H3,(H,25,31)/f/h25H

 
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