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Oprea1_529666,Oprea1_575260,ASN 02324042, dimethyl,4-(2-chloro-6-metho

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摘 要:Oprea1_529666,Oprea1_575260,ASN 02324042, dimethyl,4-(2-chloro-6-methoxyquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,,5-dicarboxylate,Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(N=C3C=CC(=CC3=C2)OC)Cl)C(=O)OC,InChI: InChI=1/C21H21ClN2O5/c1-
[Synonyms]
Oprea1_529666
Oprea1_575260
ASN 02324042

[Structure]
Oprea1_529666,Oprea1_575260,ASN 02324042, dimethyl,4-(2-chloro-6-metho

[ Properties Computed from Structure]
Molecular Weight416.85484 [g/mol]
Molecular FormulaC21H21ClN2O5
XLogP2.8
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count6
Tautomer Count2
Exact Mass416.1139
MonoIsotopic Mass416.1139
Topological Polar Surface Area86.8
Heavy Atom Count29
Formal Charge0
Complexity697
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: dimethyl
4-(2-chloro-6-methoxyquinolin-3-yl)-2,6-dimethyl-1,4-dihydropyridine-3,
5-dicarboxylate
Canonical SMILES: CC1=C(C(C(=C(N1)C)C(=O)OC)C2=C(N=C3C=CC(=CC3=C2)OC)Cl)C(=O)OC
InChI: InChI=1/C21H21ClN2O5/c1-10-16(20(25)28-4)18(17(11(2)23-10)21(26)29-5)14-
9-12-8-13(27-3)6-7-15(12)24-19(14)22/h6-9,18,23H,1-5H3

 
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