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

• ChemBase ID: 490239
• Molecular Formular: C18H20N2O2
• Molecular Mass: 296.3636
• Monoisotopic Mass: 296.15247789
• SMILES: c1(c(c2c(o1)cccc2)C)CN1C(c2noc(c2)C)CCC1
• Canonical SMILES: Cc1onc(c1)C1CCCN1Cc1oc2c(c1C)cccc2
• InChI: InChI=1S/C18H20N2O2/c1-12-10-15(19-22-12)16-7-5-9-20(16)11-18-13(2)14-6-3-4-8-17(14)21-18/h3-4,6,8,10,16H,5,7,9,11H2,1-2H3
• InChIKey: NDVYQCYQEPDUJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl}-1,2-oxazole
• IUPAC Traditional name: 5-methyl-3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl}-1,2-oxazole
• Synonyms: 5-methyl-3-{1-[(3-methyl-1-benzofuran-2-yl)methyl]pyrrolidin-2-yl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2384921
• LogD (pH = 7.4): 2.9643228
• Log P: 3.494994
• Molar Refractivity: 86.3289 cm^3
• Polarizability: 33.81543 Å^3
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.86
• LOG S: -2.8
• Polar Surface Area: 42.41 Å^2
• Rotatable Bonds: 3