Name: 2-[[3-methyl-4-(1,5,9-trioxaspiro[5.5]undecan-3-ylmethoxy)-2-pyridinyl]methylsulfanyl]-1H-benzimidazole
SMILES:
CC1=C(C=CN=C1CSC2=NC3=CC=CC=C3N2)OCC4COC5(CCOCC5)OC4Molecular Processing
Molecular formula
C23H27N3O4S
Molecular weight
441.55
Exact mass
441.1722
XLogP
4.11
TPSA
78.49
H-bond donors
1
H-bond acceptors
7
Rotatable bonds
6
Heavy atoms
31
Rings
5
Aromatic rings
3
Saturated rings
2
Aliphatic rings
2
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
8
Covalent units
1
Fraction Csp3
0.478
Molar refractivity
118.3
Supplementary Information
InChIKey: BAPWVAMPZQYXQB-UHFFFAOYSA-N
Synonyme
SCHEMBL713495BAPWVAMPZQYXQB-UHFFFAOYSA-N2-(((3-methyl-4-(1,5,9-trioxaspiro[5.5]undec-3-ylmethoxy)pyridin-2-yl)methyl)thio)-1H-benzimidazole
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