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3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-

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摘 要: 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl],methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C4CCCCC4)N(CC5CCCO5)CC6=CC=CO6,Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)
[Synonyms]

[Structure]
 3-[(S)-(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-

[ Properties Computed from Structure]
Molecular Weight518.60736 [g/mol]
Molecular FormulaC28H34N6O4
XLogP2
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count2
Exact Mass518.264154
MonoIsotopic Mass518.264154
Topological Polar Surface Area108
Heavy Atom Count38
Formal Charge0
Complexity838
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-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]
methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)C(C3=NN=NN3C4CCCCC4)N(CC5CCCO5)CC6=CC=CO6
Isomeric SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)[C@@H](C3=NN=NN3C4CCCCC4)N(C[C@@H]5CCCO5)
CC6=CC=CO6
InChI: InChI=1/C28H34N6O4/c1-36-21-11-12-25-19(15-21)16-24(28(35)29-25)26(27-
30-31-32-34(27)20-7-3-2-4-8-20)33(17-22-9-5-13-37-22)18-23-10-6-14-38-
23/h5,9,11-13,15-16,20,23,26H,2-4,6-8,10,14,17-18H2,1H3,(H,29,35)/t23-,
26-/m0/s1/f/h29H

 
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