(2S)-1-acetyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase ID: 333667
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: N1([C@H](C(=O)NCC2Oc3c(c4ncc(cc4)C)cccc3C2)CCC1)C(=O)C
• Canonical SMILES: O=C([C@@H]1CCCN1C(=O)C)NCC1Cc2c(O1)c(ccc2)c1ccc(cn1)C
• InChI: InChI=1S/C22H25N3O3/c1-14-8-9-19(23-12-14)18-6-3-5-16-11-17(28-21(16)18)13-24-22(27)20-7-4-10-25(20)15(2)26/h3,5-6,8-9,12,17,20H,4,7,10-11,13H2,1-2H3,(H,24,27)/t17?,20-/m0/s1
• InChIKey: SGOMHNVSSNLPBH-OZBJMMHXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-acetyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-acetyl-N-{[7-(5-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pyrrolidine-2-carboxamide
• Synonyms: 1-acetyl-N-{[7-(5-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-L-prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.081407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9865626
• LogD (pH = 7.4): 2.0018651
• Log P: 2.0020642
• Molar Refractivity: 105.5296 cm^3
• Polarizability: 42.192337 Å^3
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -4.1
• Polar Surface Area: 71.53 Å^2
• Rotatable Bonds: 4