3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole

• ChemBase ID: 838819
• Molecular Formular: C22H26N2O3S
• Molecular Mass: 398.51844
• Monoisotopic Mass: 398.1664137
• SMILES: c1(C(=O)N2C(CC=C)(CC=C)CCC2)noc(c1)COc1c(SC)cccc1
• Canonical SMILES: C=CCC1(CC=C)CCCN1C(=O)c1noc(c1)COc1ccccc1SC
• InChI: InChI=1S/C22H26N2O3S/c1-4-11-22(12-5-2)13-8-14-24(22)21(25)18-15-17(27-23-18)16-26-19-9-6-7-10-20(19)28-3/h4-7,9-10,15H,1-2,8,11-14,16H2,3H3
• InChIKey: NFMGBYTUDDAIIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole
• IUPAC Traditional name: 3-[2,2-bis(prop-2-en-1-yl)pyrrolidine-1-carbonyl]-5-[2-(methylsulfanyl)phenoxymethyl]-1,2-oxazole
• Synonyms: 3-[(2,2-diallyl-1-pyrrolidinyl)carbonyl]-5-{[2-(methylthio)phenoxy]methyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.5658092
• LogD (pH = 7.4): 4.5658092
• Log P: 4.5658092
• Molar Refractivity: 114.6482 cm^3
• Polarizability: 43.354866 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.8
• LOG S: -5.0
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 8