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(2R)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-,(

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摘 要: (2R)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-,(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide,Canonical SMILES: COC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(CC3=CN=CC=C3)C(=O)C4COC5=CC=CC=C5O4,Isomeric SMILES: COC1=CC=C(C=
[Synonyms]

[Structure]
 (2R)-N-[(1R)-2-(cyclohexylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N-,(

[ Properties Computed from Structure]
Molecular Weight515.60012 [g/mol]
Molecular FormulaC30H33N3O5
XLogP4
H-Bond Donor1
H-Bond Acceptor6
Rotatable Bond Count8
Tautomer Count2
Exact Mass515.242021
MonoIsotopic Mass515.242021
Topological Polar Surface Area90
Heavy Atom Count38
Formal Charge0
Complexity767
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-(4-methoxyphenyl)-2-oxoethyl]-N-
(pyridin-3-ylmethyl)-2,3-dihydro-1,4-benzodioxine-2-carboxamide
Canonical SMILES: COC1=CC=C(C=C1)C(C(=O)NC2CCCCC2)N(CC3=CN=CC=C3)C(=O)C4COC5=CC=CC=C5O4
Isomeric SMILES: COC1=CC=C(C=C1)[C@H](C(=O)NC2CCCCC2)N(CC3=CN=CC=C3)C(=O)[C@H]4COC5=CC=
CC=C5O4
InChI: InChI=1/C30H33N3O5/c1-36-24-15-13-22(14-16-24)28(29(34)32-23-9-3-2-4-10-
23)33(19-21-8-7-17-31-18-21)30(35)27-20-37-25-11-5-6-12-26(25)38-27/h5-
8,11-18,23,27-28H,2-4,9-10,19-20H2,1H3,(H,32,34)/t27-,28-/m1/s1/f/h32H

 
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