4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole

• ChemBase ID: 550709
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(C2N(Cc3cc4c(OCCO4)cc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C18H22N2O3/c1-12-18(13(2)23-19-12)15-4-3-7-20(15)11-14-5-6-16-17(10-14)22-9-8-21-16/h5-6,10,15H,3-4,7-9,11H2,1-2H3
• InChIKey: LKBQFSREGZEGEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• IUPAC Traditional name: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-3,5-dimethyl-1,2-oxazole
• Synonyms: 4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)pyrrolidin-2-yl]-3,5-dimethylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.13382924
• LogD (pH = 7.4): 1.6278988
• Log P: 2.3132896
• Molar Refractivity: 88.5651 cm^3
• Polarizability: 33.74111 Å^3
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -2.8
• Polar Surface Area: 47.73 Å^2
• Rotatable Bonds: 3