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N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-quinolin

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摘 要: N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-quinolin-3-,ylpyrazine-2-carboxamide,Canonical SMILES: CCOC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC4=CC=CC=C4N=C3)C(=O)C5=NC=CN=C5,Isomeric SMILES: CCOC1=CC=C(C=C1)[C@H](C(=O)NC2CCCCC2)N(C3=CC
[Synonyms]

[Structure]
 N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-quinolin

[ Properties Computed from Structure]
Molecular Weight509.59884 [g/mol]
Molecular FormulaC30H31N5O3
XLogP4.2
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass509.24269
MonoIsotopic Mass509.24269
Topological Polar Surface Area97.3
Heavy Atom Count38
Formal Charge0
Complexity767
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: N-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N-quinolin-3-
ylpyrazine-2-carboxamide
Canonical SMILES: CCOC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(C3=CC4=CC=CC=C4N=C3)C(=O)C5=NC=CN=C5
Isomeric SMILES: CCOC1=CC=C(C=C1)[C@H](C(=O)NC2CCCCC2)N(C3=CC4=CC=CC=C4N=C3)C(=O)C5=NC=
CN=C5
InChI: InChI=1/C30H31N5O3/c1-2-38-25-14-12-21(13-15-25)28(29(36)34-23-9-4-3-5-
10-23)35(30(37)27-20-31-16-17-32-27)24-18-22-8-6-7-11-26(22)33-19-24/h6-
8,11-20,23,28H,2-5,9-10H2,1H3,(H,34,36)/t28-/m1/s1/f/h34H

 
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