1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)pyrrolidine

• ChemBase ID: 457971
• Molecular Formular: C22H23NO3
• Molecular Mass: 349.42292
• Monoisotopic Mass: 349.1677936
• SMILES: c1(C(=O)N2C(c3cc(OC)ccc3)CCC2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: COc1cccc(c1)C1CCCN1C(=O)c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C22H23NO3/c1-14-9-10-20-18(12-14)15(2)21(26-20)22(24)23-11-5-8-19(23)16-6-4-7-17(13-16)25-3/h4,6-7,9-10,12-13,19H,5,8,11H2,1-3H3
• InChIKey: XESUWYBQEOIGLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)pyrrolidine
• IUPAC Traditional name: 1-(3,5-dimethyl-1-benzofuran-2-carbonyl)-2-(3-methoxyphenyl)pyrrolidine
• Synonyms: 1-[(3,5-dimethyl-1-benzofuran-2-yl)carbonyl]-2-(3-methoxyphenyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 102.0178 cm^3
• Polarizability: 39.829082 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.409572
• LogD (pH = 7.4): 4.409572
• Log P: 4.409572

供应商提供(Chembridge)

• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 0
• Log P: 4.9
• LOG S: -5.64