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

• ChemBase ID: 694574
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: n1c(noc1CN(Cc1cscc1)C)c1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(Cc1cscc1)C
• InChI: InChI=1S/C17H17N3O3S/c1-20(9-12-7-8-24-11-12)10-15-18-16(19-23-15)13-3-5-14(6-4-13)17(21)22-2/h3-8,11H,9-10H2,1-2H3
• InChIKey: RZKWNCKIHMODRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5064318
• LogD (pH = 7.4): 3.6807945
• Log P: 3.7661538
• Molar Refractivity: 103.6986 cm^3
• Polarizability: 35.445816 Å^3
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.82
• LOG S: -2.69
• Polar Surface Area: 68.46 Å^2
• Rotatable Bonds: 6