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Oprea1_090079,ASN 04370045, ethyl,2-[5-[[1,3-benzodioxol-5-ylmethyl-[(

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摘 要:Oprea1_090079,ASN 04370045, ethyl,2-[5-[[1,3-benzodioxol-5-ylmethyl-[(5,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl],acetate,Canonical SMILES: CCOC(=O)CN1C(=NN=N1)CN(CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C(C=C5NC4=O)C)C,InChI: InCh
[Synonyms]
Oprea1_090079
ASN 04370045

[Structure]
Oprea1_090079,ASN 04370045, ethyl,2-[5-[[1,3-benzodioxol-5-ylmethyl-[(

[ Properties Computed from Structure]
Molecular Weight504.53772 [g/mol]
Molecular FormulaC26H28N6O5
XLogP2.1
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count10
Tautomer Count2
Exact Mass504.212118
MonoIsotopic Mass504.212118
Topological Polar Surface Area121
Heavy Atom Count37
Formal Charge0
Complexity857
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: ethyl
2-[5-[[1,3-benzodioxol-5-ylmethyl-[(5,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]methyl]tetrazol-1-yl]
acetate
Canonical SMILES: CCOC(=O)CN1C(=NN=N1)CN(CC2=CC3=C(C=C2)OCO3)CC4=CC5=C(C=C(C=C5NC4=O)C)C
InChI: InChI=1/C26H28N6O5/c1-4-35-25(33)14-32-24(28-29-30-32)13-31(11-18-5-6-
22-23(9-18)37-15-36-22)12-19-10-20-17(3)7-16(2)8-21(20)27-26(19)34/h5-
10H,4,11-15H2,1-3H3,(H,27,34)/f/h27H

 
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