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7-methyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2R)-oxola

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摘 要: 7-methyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2R)-oxolan-,2-yl]methyl]amino]methyl]-1H-quinolin-2-one,Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2CCCO2)CC3=CC4=C(C=C(C=C4)C)NC3=O,Isomeric SMILES: CCC(C)(C)N1C(=NN=N1)CN(C[C@H]2CCCO2)CC3
[Synonyms]

[Structure]
 7-methyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2R)-oxola

[ Properties Computed from Structure]
Molecular Weight424.53918 [g/mol]
Molecular FormulaC23H32N6O2
XLogP2.1
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass424.258674
MonoIsotopic Mass424.258674
Topological Polar Surface Area85.2
Heavy Atom Count31
Formal Charge0
Complexity669
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: 7-methyl-3-[[[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl-[[(2R)-oxolan-
2-yl]methyl]amino]methyl]-1H-quinolin-2-one
Canonical SMILES: CCC(C)(C)N1C(=NN=N1)CN(CC2CCCO2)CC3=CC4=C(C=C(C=C4)C)NC3=O
Isomeric SMILES: CCC(C)(C)N1C(=NN=N1)CN(C[C@H]2CCCO2)CC3=CC4=C(C=C(C=C4)C)NC3=O
InChI: InChI=1/C23H32N6O2/c1-5-23(3,
4)29-21(25-26-27-29)15-28(14-19-7-6-10-31-19)13-18-12-17-9-8-16(2)11-20
(17)24-22(18)30/h8-9,11-12,19H,5-7,10,13-15H2,1-4H3,(H,24,
30)/t19-/m1/s1/f/h24H

 
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