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

• ChemBase ID: 565684
• Molecular Formular: C24H25N3O2S
• Molecular Mass: 419.5392
• Monoisotopic Mass: 419.16674806
• SMILES: c1(nc(c(o1)C)CN1C(c2nc3c(s2)cccc3)CCC1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1oc(c(n1)CN1CCCC1c1nc2c(s1)cccc2)C
• InChI: InChI=1S/C24H25N3O2S/c1-3-28-21-12-6-4-9-17(21)23-25-19(16(2)29-23)15-27-14-8-11-20(27)24-26-18-10-5-7-13-22(18)30-24/h4-7,9-10,12-13,20H,3,8,11,14-15H2,1-2H3
• InChIKey: MDFMRSSZHIOPRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4406767
• LogD (pH = 7.4): 4.781073
• Log P: 4.9170933
• Molar Refractivity: 128.5476 cm^3
• Polarizability: 47.617413 Å^3
• Polar Surface Area: 51.39 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: 4.52
• LOG S: -4.94
• Polar Surface Area: 51.39 Å^2
• Rotatable Bonds: 4