2-acetamido-3-methyl-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide

• ChemBase ID: 363234
• Molecular Formular: C21H25N3O3
• Molecular Mass: 367.4415
• Monoisotopic Mass: 367.18959168
• SMILES: c12c(c3ncccc3)cccc2CC(O1)CNC(=O)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(C(=O)NCC1Cc2c(O1)c(ccc2)c1ccccn1)C(C)C
• InChI: InChI=1S/C21H25N3O3/c1-13(2)19(24-14(3)25)21(26)23-12-16-11-15-7-6-8-17(20(15)27-16)18-9-4-5-10-22-18/h4-10,13,16,19H,11-12H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: QFFXYYMXJKVWPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-3-methyl-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• IUPAC Traditional name: 2-acetamido-3-methyl-N-{[7-(pyridin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}butanamide
• Synonyms: N~2~-acetyl-N~1~-{[7-(2-pyridinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}valinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.670225
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0973966
• LogD (pH = 7.4): 2.1033933
• Log P: 2.1034725
• Molar Refractivity: 101.7949 cm^3
• Polarizability: 41.158905 Å^3
• Polar Surface Area: 80.32 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: 2.55
• LOG S: -3.56
• Polar Surface Area: 80.32 Å^2
• Rotatable Bonds: 5