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

• ChemBase ID: 498075
• Molecular Formular: C21H24N2O2S
• Molecular Mass: 368.49246
• Monoisotopic Mass: 368.15584902
• SMILES: n1c(c2sc(cc2)C)oc(c1CN1C(c2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1Cc1nc(oc1C)c1ccc(s1)C
• InChI: InChI=1S/C21H24N2O2S/c1-14-9-10-20(26-14)21-22-18(15(2)25-21)13-23-11-5-8-19(23)16-6-4-7-17(12-16)24-3/h4,6-7,9-10,12,19H,5,8,11,13H2,1-3H3
• InChIKey: CXIAAAXDDJSGEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5621238
• LogD (pH = 7.4): 4.2250514
• Log P: 4.6177125
• Molar Refractivity: 115.2724 cm^3
• Polarizability: 40.892418 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.91
• LOG S: -4.34
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 4