2-(2-ethoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole

• ChemBase ID: 858011
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nc(c(o1)C)CN1CCCC1c1ccccc1OC
• InChI: InChI=1S/C24H28N2O3/c1-4-28-23-14-8-6-11-19(23)24-25-20(17(2)29-24)16-26-15-9-12-21(26)18-10-5-7-13-22(18)27-3/h5-8,10-11,13-14,21H,4,9,12,15-16H2,1-3H3
• InChIKey: MKNQASDFMSSVJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-ethoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC Traditional name: 2-(2-ethoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• Synonyms: 2-(2-ethoxyphenyl)-4-{[2-(2-methoxyphenyl)-1-pyrrolidinyl]methyl}-5-methyl-1,3-oxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.267701
• LogD (pH = 7.4): 3.9556742
• Log P: 4.3938403
• Molar Refractivity: 124.538 cm^3
• Polarizability: 44.833084 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.27
• LOG S: -3.99
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4