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

• ChemBase ID: 433250
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: n1c(c(oc1c1ccc(cc1)OCC)C)CN1C(c2cc(OC)ccc2)CCC1
• Canonical SMILES: CCOc1ccc(cc1)c1nc(c(o1)C)CN1CCCC1c1cccc(c1)OC
• InChI: InChI=1S/C24H28N2O3/c1-4-28-20-12-10-18(11-13-20)24-25-22(17(2)29-24)16-26-14-6-9-23(26)19-7-5-8-21(15-19)27-3/h5,7-8,10-13,15,23H,4,6,9,14,16H2,1-3H3
• InChIKey: YUPAMTGQBKYBNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0909855
• LogD (pH = 7.4): 3.827664
• Log P: 4.3938403
• Molar Refractivity: 124.538 cm^3
• Polarizability: 44.825764 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: 4.83
• LOG S: -4.22
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4