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(2R)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(1,,3-dimethylp

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摘 要: (2R)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,,4-benzodioxine-2-carboxamide,Canonical SMILES: CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)C(=O)C)C(=O)C4COC5=CC=CC=,C5O4)C,Isomeric SMILES:
[Synonyms]

[Structure]
 (2R)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(1,,3-dimethylp

[ Properties Computed from Structure]
Molecular Weight530.61476 [g/mol]
Molecular FormulaC30H34N4O5
XLogP3.7
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count4
Exact Mass530.25292
MonoIsotopic Mass530.25292
Topological Polar Surface Area103
Heavy Atom Count39
Formal Charge0
Complexity871
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (2R)-N-(4-acetylphenyl)-N-[(1S)-2-(cyclohexylamino)-1-(1,
3-dimethylpyrazol-4-yl)-2-oxoethyl]-2,3-dihydro-1,
4-benzodioxine-2-carboxamide
Canonical SMILES: CC1=NN(C=C1C(C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)C(=O)C)C(=O)C4COC5=CC=CC=
C5O4)C
Isomeric SMILES: CC1=NN(C=C1[C@@H](C(=O)NC2CCCCC2)N(C3=CC=C(C=C3)C(=O)C)C(=O)[C@H]4COC5=
CC=CC=C5O4)C
InChI: InChI=1/C30H34N4O5/c1-19-24(17-33(3)32-19)28(29(36)31-22-9-5-4-6-10-22)
34(23-15-13-21(14-16-23)20(2)35)30(37)27-18-38-25-11-7-8-12-26(25)39-27/
h7-8,11-17,22,27-28H,4-6,9-10,18H2,1-3H3,(H,31,36)/t27-,28+/m1/s1/f/h31H

 
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