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

• ChemBase ID: 531514
• Molecular Formular: C23H25FN2O3
• Molecular Mass: 396.4546032
• Monoisotopic Mass: 396.18492089
• SMILES: n1c(c(oc1c1cc(c(cc1)F)OC)C)CN1C(c2c(OC)cccc2)CCC1
• Canonical SMILES: COc1cc(ccc1F)c1oc(c(n1)CN1CCCC1c1ccccc1OC)C
• InChI: InChI=1S/C23H25FN2O3/c1-15-19(25-23(29-15)16-10-11-18(24)22(13-16)28-3)14-26-12-6-8-20(26)17-7-4-5-9-21(17)27-2/h4-5,7,9-11,13,20H,6,8,12,14H2,1-3H3
• InChIKey: ZGRZRJYNNWFRAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluoro-3-methoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• IUPAC Traditional name: 2-(4-fluoro-3-methoxyphenyl)-4-{[2-(2-methoxyphenyl)pyrrolidin-1-yl]methyl}-5-methyl-1,3-oxazole
• Synonyms: 2-(4-fluoro-3-methoxyphenyl)-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): 2.0317724
• LogD (pH = 7.4): 3.7268424
• Log P: 4.1797347
• Molar Refractivity: 120.0058 cm^3
• Polarizability: 42.628296 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.33
• LOG S: -4.02
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 4