N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 340770
• Molecular Formular: C17H22N2O3
• Molecular Mass: 302.36818
• Monoisotopic Mass: 302.16304257
• SMILES: c1(oc2c(c1)cc(cc2)C)C(=O)NCC1(CCNCCC1)O
• Canonical SMILES: Cc1ccc2c(c1)cc(o2)C(=O)NCC1(O)CCNCCC1
• InChI: InChI=1S/C17H22N2O3/c1-12-3-4-14-13(9-12)10-15(22-14)16(20)19-11-17(21)5-2-7-18-8-6-17/h3-4,9-10,18,21H,2,5-8,11H2,1H3,(H,19,20)
• InChIKey: NQYLDCZNOSDPFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[(4-hydroxyazepan-4-yl)methyl]-5-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[(4-hydroxy-4-azepanyl)methyl]-5-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.123689
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.1720486
• LogD (pH = 7.4): -1.3230841
• Log P: 1.0348957
• Molar Refractivity: 84.7758 cm^3
• Polarizability: 33.615723 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.82
• LOG S: -2.96
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 3