3-methyl-4-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole

• ChemBase ID: 660159
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: c1(nc(c(o1)C)CN1C(c2nonc2C)CCC1)c1cscc1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cscc1
• InChI: InChI=1S/C16H18N4O2S/c1-10-15(19-22-18-10)14-4-3-6-20(14)8-13-11(2)21-16(17-13)12-5-7-23-9-12/h5,7,9,14H,3-4,6,8H2,1-2H3
• InChIKey: XDDYQUUGOKKZMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-4-(1-{[5-methyl-2-(thiophen-3-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• Synonyms: 3-methyl-4-(1-{[5-methyl-2-(3-thienyl)-1,3-oxazol-4-yl]methyl}-2-pyrrolidinyl)-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2216836
• LogD (pH = 7.4): 2.0533392
• Log P: 2.0866935
• Molar Refractivity: 98.4838 cm^3
• Polarizability: 33.525707 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.75
• LOG S: -2.68
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4