methyl 4-(5-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

• ChemBase ID: 321877
• Molecular Formular: C21H19N3O3S
• Molecular Mass: 393.45886
• Monoisotopic Mass: 393.11471248
• SMILES: n1c(noc1CN(Cc1sc2c(c1)cccc2)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1cc2c(s1)cccc2)C
• InChI: InChI=1S/C21H19N3O3S/c1-24(12-17-11-16-5-3-4-6-18(16)28-17)13-19-22-20(23-27-19)14-7-9-15(10-8-14)21(25)26-2/h3-11H,12-13H2,1-2H3
• InChIKey: HVYQSVPOBPFBOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-(5-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• IUPAC Traditional name: methyl 4-(5-{[(1-benzothiophen-2-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate
• Synonyms: methyl 4-(5-{[(1-benzothien-2-ylmethyl)(methyl)amino]methyl}-1,2,4-oxadiazol-3-yl)benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.287738
• LogD (pH = 7.4): 4.819738
• Log P: 5.06155
• Molar Refractivity: 119.717 cm^3
• Polarizability: 42.94115 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.2
• LOG S: -4.25
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6