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

• ChemBase ID: 737718
• Molecular Formular: C25H30N2O4
• Molecular Mass: 422.5167
• Monoisotopic Mass: 422.22055745
• SMILES: c1(nc(c(o1)C)CN1C(c2c(OC)cccc2)CCC1)c1c(c(c(cc1)OC)C)OC
• Canonical SMILES: COc1ccccc1C1CCCN1Cc1nc(oc1C)c1ccc(c(c1OC)C)OC
• InChI: InChI=1S/C25H30N2O4/c1-16-22(28-3)13-12-19(24(16)30-5)25-26-20(17(2)31-25)15-27-14-8-10-21(27)18-9-6-7-11-23(18)29-4/h6-7,9,11-13,21H,8,10,14-15H2,1-5H3
• InChIKey: RMTGDHYBXPQZBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2633543
• LogD (pH = 7.4): 3.9524167
• Log P: 4.3927827
• Molar Refractivity: 131.2938 cm^3
• Polarizability: 47.263554 Å^3
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.3
• LOG S: -3.87
• Polar Surface Area: 56.96 Å^2
• Rotatable Bonds: 4