2-methyl-N-(2-oxoazepan-3-yl)-1-benzofuran-5-carboxamide

• ChemBase ID: 833374
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: C(=O)(NC1C(=O)NCCCC1)c1cc2cc(oc2cc1)C
• Canonical SMILES: O=C1NCCCCC1NC(=O)c1ccc2c(c1)cc(o2)C
• InChI: InChI=1S/C16H18N2O3/c1-10-8-12-9-11(5-6-14(12)21-10)15(19)18-13-4-2-3-7-17-16(13)20/h5-6,8-9,13H,2-4,7H2,1H3,(H,17,20)(H,18,19)
• InChIKey: RXFVWSMPBOSKCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-N-(2-oxoazepan-3-yl)-1-benzofuran-5-carboxamide
• IUPAC Traditional name: 2-methyl-N-(2-oxoazepan-3-yl)-1-benzofuran-5-carboxamide
• Synonyms: 2-methyl-N-(2-oxo-3-azepanyl)-1-benzofuran-5-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.363286
• LogD (pH = 7.4): 1.3632859
• Log P: 1.3632861
• Molar Refractivity: 78.7147 cm^3
• Polarizability: 30.82999 Å^3
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.661489

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.8
• LOG S: -1.97
• Polar Surface Area: 71.34 Å^2
• Rotatable Bonds: 2