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3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-

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摘 要: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl],methyl]amino]methyl]-6-methyl-1H-quinolin-2-one,Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C(C)(C)C)N(CC4CCCO4)CC5=CC=CO5,Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)C(=
[Synonyms]

[Structure]
 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-

[ Properties Computed from Structure]
Molecular Weight476.57068 [g/mol]
Molecular FormulaC26H32N6O3
XLogP2
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count2
Exact Mass476.253589
MonoIsotopic Mass476.253589
Topological Polar Surface Area98.3
Heavy Atom Count35
Formal Charge0
Complexity786
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 3-[(S)-(1-tert-butyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2R)-oxolan-2-yl]
methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
Canonical SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C(C)(C)C)N(CC4CCCO4)CC5=CC=CO5
Isomeric SMILES: CC1=CC2=C(C=C1)NC(=O)C(=C2)[C@@H](C3=NN=NN3C(C)(C)C)N(C[C@H]4CCCO4)CC5=
CC=CO5
InChI: InChI=1/C26H32N6O3/c1-17-9-10-22-18(13-17)14-21(25(33)27-22)23(24-28-29-
30-32(24)26(2,3)4)31(15-19-7-5-11-34-19)16-20-8-6-12-35-20/h5,7,9-11,
13-14,20,23H,6,8,12,15-16H2,1-4H3,(H,27,33)/t20-,23+/m1/s1/f/h27H

 
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