1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol

• ChemBase ID: 503433
• Molecular Formular: C22H23NO4
• Molecular Mass: 365.42232
• Monoisotopic Mass: 365.16270822
• SMILES: c1(C(=O)N2CC(c3c(C)cccc3)(CC2)O)oc2c(c1C)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)N1CCC(C1)(O)c1ccccc1C
• InChI: InChI=1S/C22H23NO4/c1-14-6-4-5-7-18(14)22(25)10-11-23(13-22)21(24)20-15(2)17-9-8-16(26-3)12-19(17)27-20/h4-9,12,25H,10-11,13H2,1-3H3
• InChIKey: NPPQJKBYQMRJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol
• IUPAC Traditional name: 1-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-3-(2-methylphenyl)pyrrolidin-3-ol
• Synonyms: 1-[(6-methoxy-3-methyl-1-benzofuran-2-yl)carbonyl]-3-(2-methylphenyl)-3-pyrrolidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.659656
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.125876
• LogD (pH = 7.4): 3.1258757
• Log P: 3.125876
• Molar Refractivity: 103.5551 cm^3
• Polarizability: 40.435295 Å^3
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.56
• Polar Surface Area: 62.91 Å^2
• Rotatable Bonds: 3