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ZINC00930832 (2S)-N-(3-acetamidophenyl)-N-[(1R)-2-(cyclohexylamino)-1-

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摘 要:ZINC00930832 (2S)-N-(3-acetamidophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-,fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide,Canonical SMILES: CC(=O)NC1=CC(=CC=C1)N(C(C2=CC=C(C=C2)F)C(=O)NC3CCCCC3)C(=O)C4COC5=CC=CC=,C5O4,Isomeric SM
[Synonyms]
ZINC00930832
[Structure]
ZINC00930832 (2S)-N-(3-acetamidophenyl)-N-[(1R)-2-(cyclohexylamino)-1-

[ Properties Computed from Structure]
Molecular Weight545.601283 [g/mol]
Molecular FormulaC31H32FN3O5
XLogP4.6
H-Bond Donor2
H-Bond Acceptor6
Rotatable Bond Count7
Tautomer Count4
Exact Mass545.232599
MonoIsotopic Mass545.232599
Topological Polar Surface Area97
Heavy Atom Count40
Formal Charge0
Complexity875
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: (2S)-N-(3-acetamidophenyl)-N-[(1R)-2-(cyclohexylamino)-1-(4-
fluorophenyl)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: CC(=O)NC1=CC(=CC=C1)N(C(C2=CC=C(C=C2)F)C(=O)NC3CCCCC3)C(=O)C4COC5=CC=CC=
C5O4
Isomeric SMILES: CC(=O)NC1=CC(=CC=C1)N([C@H](C2=CC=C(C=C2)F)C(=O)NC3CCCCC3)C(=O)[C@@H]
4COC5=CC=CC=C5O4
InChI: InChI=1/C31H32FN3O5/c1-20(36)33-24-10-7-11-25(18-24)35(31(38)28-19-39-
26-12-5-6-13-27(26)40-28)29(21-14-16-22(32)17-15-21)30(37)34-23-8-3-2-4-
9-23/h5-7,10-18,23,28-29H,2-4,8-9,19H2,1H3,(H,33,36)(H,34,37)/t28-,
29+/m0/s1/f/h33-34H

 
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