methyl 4-[5-({[1-(dimethyl-1,3-thiazol-4-yl)ethyl](methyl)amino}methyl)-1,2,4-oxadiazol-3-yl]benzoate

• ChemBase ID: 349819
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: c1(nc(sc1C)C)C(N(Cc1nc(no1)c1ccc(C(=O)OC)cc1)C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)c1noc(n1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C19H22N4O3S/c1-11(17-12(2)27-13(3)20-17)23(4)10-16-21-18(22-26-16)14-6-8-15(9-7-14)19(24)25-5/h6-9,11H,10H2,1-5H3
• InChIKey: HLXQRGRYJBNOAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.690631
• LogD (pH = 7.4): 4.16666
• Log P: 4.1778417
• Molar Refractivity: 115.2699 cm^3
• Polarizability: 39.941994 Å^3
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.77
• LOG S: -3.54
• Polar Surface Area: 81.35 Å^2
• Rotatable Bonds: 6