Nombre: methyl 2-(4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetate

SMILES: COC(=O)Cc1c(-c2ccccc2)c(C)c(C#N)c2nc(C3CC3)oc12

Molecular Processing

Molecular formula

C21H18N2O3

Molecular weight

346.39

Exact mass

346.1317

XLogP

4.27

TPSA

76.12

H-bond donors

H-bond acceptors

Rotatable bonds

Heavy atoms

Rings

Aromatic rings

Saturated rings

Aliphatic rings

Stereo centers

Undefined stereo

Formal charge

Heteroatoms

Covalent units

Fraction Csp3

0.286

Molar refractivity

96.59

Supplementary Information

InChIKey: RAJVUTDZLARSKJ-UHFFFAOYSA-N

Sinónimos

RAJVUTDZLARSKJ-UHFFFAOYSA-NMethyl (4-cyano-2-cyclopropyl-5-methyl-6-phenyl-1,3-benzoxazol-7-yl)acetate