Name: 3-[4-[(4-chlorophenoxy)carbonyl-methylamino]cyclohexyl]prop-2-ynyl methanesulfonate
SMILES:
CN(C(=O)Oc1ccc(Cl)cc1)[C@H]1CC[C@H](C#CCOS(C)(=O)=O)CC1Molecular Processing
Molecular formula
C18H22ClNO5S
Molecular weight
399.9
Exact mass
399.0907
XLogP
3.31
TPSA
72.91
H-bond donors
0
H-bond acceptors
5
Rotatable bonds
4
Heavy atoms
26
Rings
2
Aromatic rings
1
Saturated rings
1
Aliphatic rings
1
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.5
Molar refractivity
99.56
Supplementary Information
InChIKey: MRVODNDNYIKGDR-UHFFFAOYSA-N
Synonyme
SCHEMBL27579928MRVODNDNYIKGDR-KOMQPUFPSA-Ntrans-Methanesulfonic acid 3-{4-[(4-chloro-phenoxycarbonyl)-methyl-amino]-cyclohexyl}-prop-2-ynyl ester
An 6 Reaktionen beteiligt→