N-(2-oxoazepan-3-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

• ChemBase ID: 710578
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c12c(c(co1)CC(=O)NC1C(=O)NCCCC1)c(cc(c2C)C)C
• Canonical SMILES: O=C(Cc1coc2c1c(C)cc(c2C)C)NC1CCCCNC1=O
• InChI: InChI=1S/C19H24N2O3/c1-11-8-12(2)17-14(10-24-18(17)13(11)3)9-16(22)21-15-6-4-5-7-20-19(15)23/h8,10,15H,4-7,9H2,1-3H3,(H,20,23)(H,21,22)
• InChIKey: KPPRLWHWZHDWKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-oxoazepan-3-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• IUPAC Traditional name: N-(2-oxoazepan-3-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide
• Synonyms: N-(2-oxoazepan-3-yl)-2-(4,6,7-trimethyl-1-benzofuran-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.675635
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6841543
• LogD (pH = 7.4): 2.6841524
• Log P: 2.6841543
• Molar Refractivity: 92.74 cm^3
• Polarizability: 36.410336 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.36
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 3