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

• ChemBase ID: 767638
• Molecular Formular: C20H20N2O3
• Molecular Mass: 336.3844
• Monoisotopic Mass: 336.14739251
• SMILES: n1c(oc2c1ccc(C(=O)N1CCCC1)c2)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1nc2c(o1)cc(cc2)C(=O)N1CCCC1
• InChI: InChI=1S/C20H20N2O3/c1-24-16-7-4-14(5-8-16)12-19-21-17-9-6-15(13-18(17)25-19)20(23)22-10-2-3-11-22/h4-9,13H,2-3,10-12H2,1H3
• InChIKey: PNDNGWKKJVHRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,3-benzoxazole
• IUPAC Traditional name: 2-[(4-methoxyphenyl)methyl]-6-(pyrrolidine-1-carbonyl)-1,3-benzoxazole
• Synonyms: 2-(4-methoxybenzyl)-6-(1-pyrrolidinylcarbonyl)-1,3-benzoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.823386
• LogD (pH = 7.4): 2.8233886
• Log P: 2.8233886
• Molar Refractivity: 94.7617 cm^3
• Polarizability: 37.166237 Å^3
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.8
• LOG S: -4.07
• Polar Surface Area: 55.57 Å^2
• Rotatable Bonds: 3