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ZINC00931513,ASN 03271315, 1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)me

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摘 要:ZINC00931513,ASN 03271315, 1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-,(2-methylpropyl)thiourea,Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)C(=S)NCC(C)C)C,InChI: InChI=1/C24H28FN3OS/c1-15(2)12-2
[Synonyms]
ZINC00931513
ASN 03271315

[Structure]
ZINC00931513,ASN 03271315, 1-[(6,,8-dimethyl-2-oxo-1H-quinolin-3-yl)me

[ Properties Computed from Structure]
Molecular Weight425.562023 [g/mol]
Molecular FormulaC24H28FN3OS
XLogP4.2
H-Bond Donor2
H-Bond Acceptor2
Rotatable Bond Count6
Tautomer Count4
Exact Mass425.193711
MonoIsotopic Mass425.193711
Topological Polar Surface Area44.4
Heavy Atom Count30
Formal Charge0
Complexity644
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-[(6,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[(4-fluorophenyl)methyl]-3-
(2-methylpropyl)thiourea
Canonical SMILES: CC1=CC(=C2C(=C1)C=C(C(=O)N2)CN(CC3=CC=C(C=C3)F)C(=S)NCC(C)C)C
InChI: InChI=1/C24H28FN3OS/c1-15(2)12-26-24(30)28(13-18-5-7-21(25)8-6-18)14-20-
11-19-10-16(3)9-17(4)22(19)27-23(20)29/h5-11,15H,12-14H2,1-4H3,(H,26,
30)(H,27,29)/f/h26-27H

 
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