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ZINC00931359 (2R)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-

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摘 要:ZINC00931359 (2R)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,,4-benzodioxine-2-carboxamide,Canonical SMILES: CCOC1=CC=C(C=C1)N(C(C2=CN(N=C2C)C)C(=O)NC3CCCCC3)C(=O)C4COC5=CC=CC=C5O4,Isomeric
[Synonyms]
ZINC00931359
[Structure]
ZINC00931359 (2R)-N-[(1R)-2-(cyclohexylamino)-1-(1,,3-dimethylpyrazol-

[ Properties Computed from Structure]
Molecular Weight532.63064 [g/mol]
Molecular FormulaC30H36N4O5
XLogP4.2
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count2
Exact Mass532.26857
MonoIsotopic Mass532.26857
Topological Polar Surface Area94.9
Heavy Atom Count39
Formal Charge0
Complexity815
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-[(1R)-2-(cyclohexylamino)-1-(1,
3-dimethylpyrazol-4-yl)-2-oxoethyl]-N-(4-ethoxyphenyl)-2,3-dihydro-1,
4-benzodioxine-2-carboxamide
Canonical SMILES: CCOC1=CC=C(C=C1)N(C(C2=CN(N=C2C)C)C(=O)NC3CCCCC3)C(=O)C4COC5=CC=CC=C5O4
Isomeric SMILES: CCOC1=CC=C(C=C1)N([C@H](C2=CN(N=C2C)C)C(=O)NC3CCCCC3)C(=O)[C@H]4COC5=CC=
CC=C5O4
InChI: InChI=1/C30H36N4O5/c1-4-37-23-16-14-22(15-17-23)34(30(36)27-19-38-25-12-
8-9-13-26(25)39-27)28(24-18-33(3)32-20(24)2)29(35)31-21-10-6-5-7-11-21/
h8-9,12-18,21,27-28H,4-7,10-11,19H2,1-3H3,(H,31,35)/t27-,
28-/m1/s1/f/h31H

 
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