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Oprea1_239971,ASN 04370235, 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(2-

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摘 要:Oprea1_239971,ASN 04370235, 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino],methyl]-6-methoxy-1H-quinolin-2-one,Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CC=C3OC)CC4=NN=NN4C5CCCCC5,InChI: InChI=1/C27H32N6O3/c1-35-2
[Synonyms]
Oprea1_239971
ASN 04370235

[Structure]
Oprea1_239971,ASN 04370235, 3-[[(1-cyclohexyltetrazol-5-yl)methyl-[(2-

[ Properties Computed from Structure]
Molecular Weight488.58138 [g/mol]
Molecular FormulaC27H32N6O3
XLogP3
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count9
Tautomer Count2
Exact Mass488.253589
MonoIsotopic Mass488.253589
Topological Polar Surface Area94.4
Heavy Atom Count36
Formal Charge0
Complexity760
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-cyclohexyltetrazol-5-yl)methyl-[(2-methoxyphenyl)methyl]amino]
methyl]-6-methoxy-1H-quinolin-2-one
Canonical SMILES: COC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC=CC=C3OC)CC4=NN=NN4C5CCCCC5
InChI: InChI=1/C27H32N6O3/c1-35-23-12-13-24-20(15-23)14-21(27(34)28-24)17-32
(16-19-8-6-7-11-25(19)36-2)18-26-29-30-31-33(26)22-9-4-3-5-10-22/h6-8,
11-15,22H,3-5,9-10,16-18H2,1-2H3,(H,28,34)/f/h28H

 
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