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

• ChemBase ID: 313788
• Molecular Formular: C19H22N4O3S
• Molecular Mass: 386.46798
• Monoisotopic Mass: 386.14126158
• SMILES: n1c(noc1Cc1sccc1)CNC(=O)C(Nc1cc(OC)ccc1)CC
• Canonical SMILES: CCC(C(=O)NCc1noc(n1)Cc1cccs1)Nc1cccc(c1)OC
• InChI: InChI=1S/C19H22N4O3S/c1-3-16(21-13-6-4-7-14(10-13)25-2)19(24)20-12-17-22-18(26-23-17)11-15-8-5-9-27-15/h4-10,16,21H,3,11-12H2,1-2H3,(H,20,24)
• InChIKey: BQLXYHFBHDLPOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.402133
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.2610114
• LogD (pH = 7.4): 3.2611592
• Log P: 3.261165
• Molar Refractivity: 105.3283 cm^3
• Polarizability: 39.162334 Å^3
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.42
• LOG S: -4.09
• Polar Surface Area: 89.28 Å^2
• Rotatable Bonds: 9