6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole

• ChemBase ID: 548942
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: N1(C(=O)c2cc3oc(nc3cc2)Cc2ccc(cc2)OC)CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1ccc2c(c1)oc(n2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H24N2O4/c1-26-14-16-9-10-24(13-16)22(25)17-5-8-19-20(12-17)28-21(23-19)11-15-3-6-18(27-2)7-4-15/h3-8,12,16H,9-11,13-14H2,1-2H3
• InChIKey: DDKKKBAGUGBMPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole
• IUPAC Traditional name: 6-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[(4-methoxyphenyl)methyl]-1,3-benzoxazole
• Synonyms: 2-(4-methoxybenzyl)-6-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.4363635
• LogD (pH = 7.4): 2.436366
• Log P: 2.436366
• Molar Refractivity: 105.8144 cm^3
• Polarizability: 41.541306 Å^3
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.59
• LOG S: -3.33
• Polar Surface Area: 64.8 Å^2
• Rotatable Bonds: 6