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(2R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2

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摘 要: (2R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-,morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide,Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)O)N(CCN3CCOCC3)C(=O)C4COC5=CC=CC=C5O4,Isomeric SMILES: C1CCC(CC1)
[Synonyms]

[Structure]
 (2R)-N-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2

[ Properties Computed from Structure]
Molecular Weight523.62058 [g/mol]
Molecular FormulaC29H37N3O6
XLogP2.7
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count4
Exact Mass523.268236
MonoIsotopic Mass523.268236
Topological Polar Surface Area101
Heavy Atom Count38
Formal Charge0
Complexity763
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-[(1S)-2-(cyclohexylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N-(2-
morpholin-4-ylethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: C1CCC(CC1)NC(=O)C(C2=CC=C(C=C2)O)N(CCN3CCOCC3)C(=O)C4COC5=CC=CC=C5O4
Isomeric SMILES: C1CCC(CC1)NC(=O)[C@H](C2=CC=C(C=C2)O)N(CCN3CCOCC3)C(=O)[C@H]4COC5=CC=CC=
C5O4
InChI: InChI=1/C29H37N3O6/c33-23-12-10-21(11-13-23)27(28(34)30-22-6-2-1-3-7-22)
32(15-14-31-16-18-36-19-17-31)29(35)26-20-37-24-8-4-5-9-25(24)38-26/h4-
5,8-13,22,26-27,33H,1-3,6-7,14-20H2,(H,30,34)/t26-,27+/m1/s1/f/h30H

 
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