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

• ChemBase ID: 316273
• Molecular Formular: C16H18N4O2S
• Molecular Mass: 330.40472
• Monoisotopic Mass: 330.11504684
• SMILES: n1c(c(oc1c1sccc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cccs1
• InChI: InChI=1S/C16H18N4O2S/c1-10-15(19-22-18-10)13-5-3-7-20(13)9-12-11(2)21-16(17-12)14-6-4-8-23-14/h4,6,8,13H,3,5,7,9H2,1-2H3
• InChIKey: LEIQWHJYWNFOSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1-{[5-methyl-2-(thiophen-2-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-2-yl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• Synonyms: 3-methyl-4-(1-{[5-methyl-2-(2-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): 1.3898958
• LogD (pH = 7.4): 2.0623631
• Log P: 2.0833998
• Molar Refractivity: 98.2679 cm^3
• Polarizability: 33.53291 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: 2.96
• LOG S: -2.64
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4