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Oprea1_716684,ZINC00880238,ASN 03367320, 1-[(7,,8-dimethyl-2-oxo-1H-qu

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摘 要:Oprea1_716684,ZINC00880238,ASN 03367320, 1-[(7,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-,phenylurea,Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CO3)C(=O)NC4=CC=CC=C4)C,InChI: InChI=1/C24H23N3O3/c1-16-10-11-18-13-1
[Synonyms]
Oprea1_716684
ZINC00880238
ASN 03367320

[Structure]
Oprea1_716684,ZINC00880238,ASN 03367320, 1-[(7,,8-dimethyl-2-oxo-1H-qu

[ Properties Computed from Structure]
Molecular Weight401.45772 [g/mol]
Molecular FormulaC24H23N3O3
XLogP3
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass401.173942
MonoIsotopic Mass401.173942
Topological Polar Surface Area74.6
Heavy Atom Count30
Formal Charge0
Complexity658
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-[(7,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-(furan-2-ylmethyl)-3-
phenylurea
Canonical SMILES: CC1=C(C2=C(C=C1)C=C(C(=O)N2)CN(CC3=CC=CO3)C(=O)NC4=CC=CC=C4)C
InChI: InChI=1/C24H23N3O3/c1-16-10-11-18-13-19(23(28)26-22(18)17(16)2)14-27(15-
21-9-6-12-30-21)24(29)25-20-7-4-3-5-8-20/h3-13H,14-15H2,1-2H3,(H,25,
29)(H,26,28)/f/h25-26H

 
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