N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase ID: 759568
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCC(c1cnccc1)O
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCC(c1cccnc1)O
• InChI: InChI=1S/C20H22N2O3/c1-3-5-14-7-8-18-16(10-14)13(2)19(25-18)20(24)22-12-17(23)15-6-4-9-21-11-15/h4,6-11,17,23H,3,5,12H2,1-2H3,(H,22,24)
• InChIKey: GZXFDWQGHFVRGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(pyridin-3-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide
• Synonyms: N-[2-hydroxy-2-(3-pyridinyl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.822851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8627155
• LogD (pH = 7.4): 2.9183624
• Log P: 2.9191325
• Molar Refractivity: 96.4543 cm^3
• Polarizability: 37.74812 Å^3
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.37
• LOG S: -3.25
• Polar Surface Area: 75.36 Å^2
• Rotatable Bonds: 6