3,5-dimethyl-N-(oxan-2-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 859597
• Molecular Formular: C17H21NO3
• Molecular Mass: 287.35354
• Monoisotopic Mass: 287.15214354
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCC1OCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCC1CCCCO1
• InChI: InChI=1S/C17H21NO3/c1-11-6-7-15-14(9-11)12(2)16(21-15)17(19)18-10-13-5-3-4-8-20-13/h6-7,9,13H,3-5,8,10H2,1-2H3,(H,18,19)
• InChIKey: RRCVKQUFJKUJNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-(oxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-(oxan-2-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 3,5-dimethyl-N-(tetrahydro-2H-pyran-2-ylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.054045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0166872
• LogD (pH = 7.4): 3.0166872
• Log P: 3.0166872
• Molar Refractivity: 81.6898 cm^3
• Polarizability: 32.084015 Å^3
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.15
• LOG S: -4.81
• Polar Surface Area: 51.47 Å^2
• Rotatable Bonds: 3