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Oprea1_416588,ZINC00880393,ASN 03367458, 1-cyclopentyl-1-[(7-oxo-3,6-d

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摘 要:Oprea1_416588,ZINC00880393,ASN 03367458, 1-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,,3-g]quinolin-8-yl)methyl]-3-phenylurea,Canonical SMILES: C1CCC(C1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NC5=CC=CC=C5,InChI: InChI=1/C24H25N3O4/c28-23-17(12
[Synonyms]
Oprea1_416588
ZINC00880393
ASN 03367458

[Structure]
Oprea1_416588,ZINC00880393,ASN 03367458, 1-cyclopentyl-1-[(7-oxo-3,6-d

[ Properties Computed from Structure]
Molecular Weight419.473 [g/mol]
Molecular FormulaC24H25N3O4
XLogP2.8
H-Bond Donor2
H-Bond Acceptor4
Rotatable Bond Count4
Tautomer Count4
Exact Mass419.184506
MonoIsotopic Mass419.184506
Topological Polar Surface Area79.9
Heavy Atom Count31
Formal Charge0
Complexity699
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-cyclopentyl-1-[(7-oxo-3,6-dihydro-2H-[1,4]dioxino[2,
3-g]quinolin-8-yl)methyl]-3-phenylurea
Canonical SMILES: C1CCC(C1)N(CC2=CC3=CC4=C(C=C3NC2=O)OCCO4)C(=O)NC5=CC=CC=C5
InChI: InChI=1/C24H25N3O4/c28-23-17(12-16-13-21-22(14-20(16)26-23)31-11-10-30-
21)15-27(19-8-4-5-9-19)24(29)25-18-6-2-1-3-7-18/h1-3,6-7,12-14,19H,4-5,
8-11,15H2,(H,25,29)(H,26,28)/f/h25-26H

 
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