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1-[(5,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl

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摘 要: 1-[(5,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-,3-phenylurea,Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3CCCO3)C(=O)NC4=CC=CC=C4,Isomeric SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(C[C@@H]3CCCO3)C(=O)NC4=CC=CC=C4,I
[Synonyms]

[Structure]
 1-[(5,,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl

[ Properties Computed from Structure]
Molecular Weight405.48948 [g/mol]
Molecular FormulaC24H27N3O3
XLogP2.9
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count5
Tautomer Count4
Exact Mass405.205242
MonoIsotopic Mass405.205242
Topological Polar Surface Area70.7
Heavy Atom Count30
Formal Charge0
Complexity658
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 1-[(5,
8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]-1-[[(2S)-oxolan-2-yl]methyl]-
3-phenylurea
Canonical SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(CC3CCCO3)C(=O)NC4=CC=CC=C4
Isomeric SMILES: CC1=C2C=C(C(=O)NC2=C(C=C1)C)CN(C[C@@H]3CCCO3)C(=O)NC4=CC=CC=C4
InChI: InChI=1/C24H27N3O3/c1-16-10-11-17(2)22-21(16)13-18(23(28)26-22)14-27(15-
20-9-6-12-30-20)24(29)25-19-7-4-3-5-8-19/h3-5,7-8,10-11,13,20H,6,9,12,
14-15H2,1-2H3,(H,25,29)(H,26,28)/t20-/m0/s1/f/h25-26H

 
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