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

• ChemBase ID: 348435
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: c12c(c3ncccc3C)cccc2CC(O1)CNC(=O)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)NCC1Cc2c(O1)c(ccc2)c1ncccc1C
• InChI: InChI=1S/C25H26N2O4/c1-16-6-5-11-26-24(16)20-8-4-7-18-14-19(31-25(18)20)15-27-23(28)13-17-9-10-21(29-2)22(12-17)30-3/h4-12,19H,13-15H2,1-3H3,(H,27,28)
• InChIKey: GODBFVNPBMZAPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.253921
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.7665095
• LogD (pH = 7.4): 3.7846777
• Log P: 3.784915
• Molar Refractivity: 118.1914 cm^3
• Polarizability: 47.141212 Å^3
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.45
• LOG S: -5.78
• Polar Surface Area: 69.68 Å^2
• Rotatable Bonds: 5