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

• ChemBase ID: 639469
• Molecular Formular: C24H24N4O3
• Molecular Mass: 416.47236
• Monoisotopic Mass: 416.18484065
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)CN1C(c2nonc2C)CCC1
• Canonical SMILES: Cc1oc(nc1CN1CCCC1c1nonc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C24H24N4O3/c1-16-23(27-31-26-16)22-12-7-13-28(22)15-21-17(2)29-24(25-21)18-8-6-11-20(14-18)30-19-9-4-3-5-10-19/h3-6,8-11,14,22H,7,12-13,15H2,1-2H3
• InChIKey: MSKDXGTVHMDOFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• IUPAC Traditional name: 3-methyl-4-(1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}pyrrolidin-2-yl)-1,2,5-oxadiazole
• Synonyms: 3-methyl-4-(1-{[5-methyl-2-(3-phenoxyphenyl)-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): 2.8876088
• LogD (pH = 7.4): 3.7682862
• Log P: 3.8065388
• Molar Refractivity: 127.6188 cm^3
• Polarizability: 45.14503 Å^3
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.7
• LOG S: -4.29
• Polar Surface Area: 77.42 Å^2
• Rotatable Bonds: 6