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(2S)-1-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-diethylaminopropan-2-ol

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摘 要: (2S)-1-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-diethylaminopropan-2-ol,Canonical SMILES: CCC(C)(C)C1=CC(=C(C=C1)OCC(CN(CC)CC)O)C(C)(C)CC,Isomeric SMILES: CCC(C)(C)C1=CC(=C(C=C1)OC[C@H](CN(CC)CC)O)C(C)(C)CC,InChI: InChI=1/C23H41NO2/c1-9-22(5,6)18-13-1
[Synonyms]

[Structure]
 (2S)-1-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-diethylaminopropan-2-ol

[ Properties Computed from Structure]
Molecular Weight363.57714 [g/mol]
Molecular FormulaC23H41NO2
XLogP6.5
H-Bond Donor1
H-Bond Acceptor3
Rotatable Bond Count11
Exact Mass363.31373
MonoIsotopic Mass363.31373
Topological Polar Surface Area32.7
Heavy Atom Count26
Formal Charge0
Complexity390
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: (2S)-1-[2,4-bis(2-methylbutan-2-yl)phenoxy]-3-diethylaminopropan-2-ol
Canonical SMILES: CCC(C)(C)C1=CC(=C(C=C1)OCC(CN(CC)CC)O)C(C)(C)CC
Isomeric SMILES: CCC(C)(C)C1=CC(=C(C=C1)OC[C@H](CN(CC)CC)O)C(C)(C)CC
InChI: InChI=1/C23H41NO2/c1-9-22(5,6)18-13-14-21(20(15-18)23(7,
8)10-2)26-17-19(25)16-24(11-3)12-4/h13-15,19,25H,9-12,16-17H2,
1-8H3/t19-/m0/s1

 
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