2-(methoxymethyl)-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-benzoxazole

• ChemBase ID: 853070
• Molecular Formular: C21H24N2O2
• Molecular Mass: 336.42746
• Monoisotopic Mass: 336.18377802
• SMILES: n1c2c(oc1COC)ccc(c2)c1cc(C(N2CCCC2)C)ccc1
• Canonical SMILES: COCc1oc2c(n1)cc(cc2)c1cccc(c1)C(N1CCCC1)C
• InChI: InChI=1S/C21H24N2O2/c1-15(23-10-3-4-11-23)16-6-5-7-17(12-16)18-8-9-20-19(13-18)22-21(25-20)14-24-2/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3
• InChIKey: PQLIPTQMAZJTFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methoxymethyl)-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-benzoxazole
• IUPAC Traditional name: 2-(methoxymethyl)-5-{3-[1-(pyrrolidin-1-yl)ethyl]phenyl}-1,3-benzoxazole
• Synonyms: 2-(methoxymethyl)-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.25095755
• LogD (pH = 7.4): 1.3652837
• Log P: 3.6798031
• Molar Refractivity: 99.2559 cm^3
• Polarizability: 41.07733 Å^3
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.86
• LOG S: -3.94
• Polar Surface Area: 38.5 Å^2
• Rotatable Bonds: 5