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

• ChemBase ID: 473265
• Molecular Formular: C18H19ClN4O2
• Molecular Mass: 358.82206
• Monoisotopic Mass: 358.11965355
• SMILES: n1c(c(oc1c1ccc(cc1)Cl)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Clc1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1nonc1C
• InChI: InChI=1S/C18H19ClN4O2/c1-11-17(22-25-21-11)16-4-3-9-23(16)10-15-12(2)24-18(20-15)13-5-7-14(19)8-6-13/h5-8,16H,3-4,9-10H2,1-2H3
• InChIKey: XBRBPDFZNDEUOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: 2.9102962
• Molar Refractivity: 106.1828 cm^3
• Polarizability: 36.7124 Å^3
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.983043
• LogD (pH = 7.4): 2.871237

供应商提供(Chembridge)

• Log P: 3.33
• LOG S: -3.49
• Polar Surface Area: 68.19 Å^2
• Rotatable Bonds: 4
• H Acceptors: 6
• H Donor: 0