4-methyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pentanamide

• ChemBase ID: 830290
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)CCC(C)C
• Canonical SMILES: CC(CCC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C)C
• InChI: InChI=1S/C21H26N2O2/c1-14(2)9-10-19(24)23-13-17-12-16-7-4-8-18(21(16)25-17)20-15(3)6-5-11-22-20/h4-8,11,14,17H,9-10,12-13H2,1-3H3,(H,23,24)
• InChIKey: QJPYYGUMNNNTTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pentanamide
• IUPAC Traditional name: 4-methyl-N-{[7-(3-methylpyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pentanamide
• Synonyms: 4-methyl-N-{[7-(3-methyl-2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.736067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1242046
• LogD (pH = 7.4): 4.1423726
• Log P: 4.14261
• Molar Refractivity: 98.9206 cm^3
• Polarizability: 39.903595 Å^3
• Polar Surface Area: 51.22 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: 4.06
• LOG S: -5.58
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5