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Oprea1_306135,ASN 04370345, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cycloh

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摘 要:Oprea1_306135,ASN 04370345, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino],methyl]-6-ethoxy-1H-quinolin-2-one,Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5C6CCCCC6,InChI: InChI=1/C28H32N6O
[Synonyms]
Oprea1_306135
ASN 04370345

[Structure]
Oprea1_306135,ASN 04370345, 3-[[1,,3-benzodioxol-5-ylmethyl-[(1-cycloh

[ Properties Computed from Structure]
Molecular Weight516.59148 [g/mol]
Molecular FormulaC28H32N6O4
XLogP3.3
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count2
Exact Mass516.248504
MonoIsotopic Mass516.248504
Topological Polar Surface Area104
Heavy Atom Count38
Formal Charge0
Complexity838
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-ethoxy-1H-quinolin-2-one
Canonical SMILES: CCOC1=CC2=C(C=C1)NC(=O)C(=C2)CN(CC3=CC4=C(C=C3)OCO4)CC5=NN=NN5C6CCCCC6
InChI: InChI=1/C28H32N6O4/c1-2-36-23-9-10-24-20(14-23)13-21(28(35)29-24)16-33
(15-19-8-11-25-26(12-19)38-18-37-25)17-27-30-31-32-34(27)22-6-4-3-5-7-
22/h8-14,22H,2-7,15-18H2,1H3,(H,29,35)/f/h29H

 
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