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Oprea1_102533,ZINC00881494,ASN 03433367,N-[4-(Cyclohexanecarbonyl-amin

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摘 要:Oprea1_102533,ZINC00881494,ASN 03433367,N-[4-(Cyclohexanecarbonyl-amino)-2,5-diethoxy-phenyl]-isonicotinamide, N-[4-(cyclohexanecarbonylamino)-2,,5-diethoxyphenyl]pyridine-4-carboxamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=NC=C2)OCC)NC(=O)C3
[Synonyms]
Oprea1_102533
ZINC00881494
ASN 03433367
N-[4-(Cyclohexanecarbonyl-amino)-2,5-diethoxy-phenyl]-isonicotinamide

[Structure]
Oprea1_102533,ZINC00881494,ASN 03433367,N-[4-(Cyclohexanecarbonyl-amin

[ Properties Computed from Structure]
Molecular Weight411.49406 [g/mol]
Molecular FormulaC23H29N3O4
XLogP3.2
H-Bond Donor2
H-Bond Acceptor5
Rotatable Bond Count8
Tautomer Count4
Exact Mass411.215806
MonoIsotopic Mass411.215806
Topological Polar Surface Area89.6
Heavy Atom Count30
Formal Charge0
Complexity547
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: N-[4-(cyclohexanecarbonylamino)-2,
5-diethoxyphenyl]pyridine-4-carboxamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=NC=C2)OCC)NC(=O)C3CCCCC3
InChI: InChI=1/C23H29N3O4/c1-3-29-20-15-19(26-23(28)17-10-12-24-13-11-17)21(30-
4-2)14-18(20)25-22(27)16-8-6-5-7-9-16/h10-16H,3-9H2,1-2H3,(H,25,27)(H,
26,28)/f/h25-26H

 
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