3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one

• ChemBase ID: 628358
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C1(=O)N(C2CCN(Cc3cc4c(OCCO4)cc3)CC2)CCO1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C17H22N2O4/c20-17-19(7-8-23-17)14-3-5-18(6-4-14)12-13-1-2-15-16(11-13)22-10-9-21-15/h1-2,11,14H,3-10,12H2
• InChIKey: QOVIXLNGMLOOFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperidin-4-yl]-1,3-oxazolidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1210383
• LogD (pH = 7.4): 0.6032324
• Log P: 1.1292418
• Molar Refractivity: 84.935 cm^3
• Polarizability: 33.201862 Å^3
• Polar Surface Area: 51.24 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: 1.3
• LOG S: -1.62
• Polar Surface Area: 51.24 Å^2
• Rotatable Bonds: 3