N-[(3S,4R)-1-(1-benzofuran-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

• ChemBase ID: 733424
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)NC(=O)C)c2ccc(cc2)C)coc2c1cccc2
• Canonical SMILES: CC(=O)N[C@@H]1CN(C[C@H]1c1ccc(cc1)C)C(=O)c1coc2c1cccc2
• InChI: InChI=1S/C22H22N2O3/c1-14-7-9-16(10-8-14)18-11-24(12-20(18)23-15(2)25)22(26)19-13-27-21-6-4-3-5-17(19)21/h3-10,13,18,20H,11-12H2,1-2H3,(H,23,25)/t18-,20+/m0/s1
• InChIKey: OGYPMWZNNODMNN-AZUAARDMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3S,4R)-1-(1-benzofuran-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• IUPAC Traditional name: N-[(3S,4R)-1-(1-benzofuran-3-carbonyl)-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
• Synonyms: N-[(3S*,4R*)-1-(1-benzofuran-3-ylcarbonyl)-4-(4-methylphenyl)-3-pyrrolidinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.409811
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5269752
• LogD (pH = 7.4): 2.5269752
• Log P: 2.5269752
• Molar Refractivity: 103.2837 cm^3
• Polarizability: 40.432507 Å^3
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.43
• LOG S: -3.92
• Polar Surface Area: 62.55 Å^2
• Rotatable Bonds: 3