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Oprea1_850220,ZINC00880424,ASN 03367500, 3-cyclohexyl-1-[(6,,7-dimethy

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摘 要:Oprea1_850220,ZINC00880424,ASN 03367500, 3-cyclohexyl-1-[(6,,7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(phenylmethyl)urea,Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)C(=O)NC4CCCCC4)C,InChI: InChI=1/C26H31N3O2/c1-18-13-21-15-22(25(
[Synonyms]
Oprea1_850220
ZINC00880424
ASN 03367500

[Structure]
Oprea1_850220,ZINC00880424,ASN 03367500, 3-cyclohexyl-1-[(6,,7-dimethy

[ Properties Computed from Structure]
Molecular Weight417.54324 [g/mol]
Molecular FormulaC26H31N3O2
XLogP4.8
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count5
Tautomer Count4
Exact Mass417.241627
MonoIsotopic Mass417.241627
Topological Polar Surface Area61.4
Heavy Atom Count31
Formal Charge0
Complexity664
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-cyclohexyl-1-[(6,
7-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(phenylmethyl)urea
Canonical SMILES: CC1=C(C=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC=CC=C3)C(=O)NC4CCCCC4)C
InChI: InChI=1/C26H31N3O2/c1-18-13-21-15-22(25(30)28-24(21)14-19(18)2)17-29(16-
20-9-5-3-6-10-20)26(31)27-23-11-7-4-8-12-23/h3,5-6,9-10,13-15,23H,4,7-8,
11-12,16-17H2,1-2H3,(H,27,31)(H,28,30)/f/h27-28H

 
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