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Oprea1_257335,Oprea1_844281,ASN 05113990, 1-cyclohexyl-1-[(7-oxo-3,6-d

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摘 要:Oprea1_257335,Oprea1_844281,ASN 05113990, 1-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl]-3-(phenylmethyl)urea,Canonical SMILES: C1CCC(CC1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NCC5=CC=CC=C5,InChI: InChI=1/C26H29N3O4/c3
[Synonyms]
Oprea1_257335
Oprea1_844281
ASN 05113990

[Structure]
Oprea1_257335,Oprea1_844281,ASN 05113990, 1-cyclohexyl-1-[(7-oxo-3,6-d

[ Properties Computed from Structure]
Molecular Weight447.52616 [g/mol]
Molecular FormulaC26H29N3O4
XLogP3.5
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count4
Exact Mass447.215806
MonoIsotopic Mass447.215806
Topological Polar Surface Area79.9
Heavy Atom Count33
Formal Charge0
Complexity729
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: 1-cyclohexyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl]-3-(phenylmethyl)urea
Canonical SMILES: C1CCC(CC1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NCC5=CC=CC=C5
InChI: InChI=1/C26H29N3O4/c30-25-20(13-19-14-23-24(15-22(19)28-25)33-12-11-32-
23)17-29(21-9-5-2-6-10-21)26(31)27-16-18-7-3-1-4-8-18/h1,3-4,7-8,13-15,
21H,2,5-6,9-12,16-17H2,(H,27,31)(H,28,30)/f/h27-28H

 
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