3,5-dimethyl-4-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole

• ChemBase ID: 489319
• Molecular Formular: C14H18N2OS
• Molecular Mass: 262.37052
• Monoisotopic Mass: 262.11398421
• SMILES: c1(C2N(Cc3cscc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccsc1)C
• InChI: InChI=1S/C14H18N2OS/c1-10-14(11(2)17-15-10)13-4-3-6-16(13)8-12-5-7-18-9-12/h5,7,9,13H,3-4,6,8H2,1-2H3
• InChIKey: CMZNZTFPNDDBFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• IUPAC Traditional name: 3,5-dimethyl-4-[1-(thiophen-3-ylmethyl)pyrrolidin-2-yl]-1,2-oxazole
• Synonyms: 3,5-dimethyl-4-[1-(3-thienylmethyl)pyrrolidin-2-yl]isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.20133524
• LogD (pH = 7.4): 1.5648364
• Log P: 2.580599
• Molar Refractivity: 74.7135 cm^3
• Polarizability: 28.081984 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.89
• LOG S: -2.58
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3