3-methyl-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-5-propyl-1-benzofuran-2-carboxamide

• ChemBase ID: 725820
• Molecular Formular: C22H26N2O2
• Molecular Mass: 350.45404
• Monoisotopic Mass: 350.19942808
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NC(Cc1ncccc1C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NC(Cc1ncccc1C)C
• InChI: InChI=1S/C22H26N2O2/c1-5-7-17-9-10-20-18(13-17)16(4)21(26-20)22(25)24-15(3)12-19-14(2)8-6-11-23-19/h6,8-11,13,15H,5,7,12H2,1-4H3,(H,24,25)
• InChIKey: KJSVVJUCAAXQDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.185397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.6686664
• LogD (pH = 7.4): 4.796033
• Log P: 4.7979484
• Molar Refractivity: 104.129 cm^3
• Polarizability: 40.76054 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.5
• LOG S: -6.42
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4