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Oprea1_544307,ASN 04369145, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cycloh

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摘 要:Oprea1_544307,ASN 04369145, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino],methyl]-6-ethyl-1H-quinolin-2-one,Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5C6CCCCC6,InChI: InChI=1/C28H32N6O3/
[Synonyms]
Oprea1_544307
ASN 04369145

[Structure]
Oprea1_544307,ASN 04369145, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cycloh

[ Properties Computed from Structure]
Molecular Weight500.59208 [g/mol]
Molecular FormulaC28H32N6O3
XLogP3.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count2
Exact Mass500.253589
MonoIsotopic Mass500.253589
Topological Polar Surface Area94.4
Heavy Atom Count37
Formal Charge0
Complexity820
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,
3-benzodioxol-5-ylmethyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]
methyl]-6-ethyl-1H-quinolin-2-one
Canonical SMILES: CCC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5C6CCCCC6
InChI: InChI=1/C28H32N6O3/c1-2-19-8-10-24-21(12-19)14-22(28(35)29-24)16-33(15-
20-9-11-25-26(13-20)37-18-36-25)17-27-30-31-32-34(27)23-6-4-3-5-7-23/h8-
14,23H,2-7,15-18H2,1H3,(H,29,35)/f/h29H

 
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