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

• ChemBase ID: 387191
• Molecular Formular: C16H18N4O3
• Molecular Mass: 314.33912
• Monoisotopic Mass: 314.13789046
• SMILES: n1c(c(oc1c1occc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1ccco1
• InChI: InChI=1S/C16H18N4O3/c1-10-15(19-23-18-10)13-5-3-7-20(13)9-12-11(2)22-16(17-12)14-6-4-8-21-14/h4,6,8,13H,3,5,7,9H2,1-2H3
• InChIKey: SRKDCQRPOFFSGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6059265
• LogD (pH = 7.4): 1.3411765
• Log P: 1.3664982
• Molar Refractivity: 93.7689 cm^3
• Polarizability: 31.747185 Å^3
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 1.99
• LOG S: -1.74
• Polar Surface Area: 81.33 Å^2
• Rotatable Bonds: 4