N-butyl-N-(furan-2-ylmethyl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 760513
• Molecular Formular: C18H21NO4
• Molecular Mass: 315.36364
• Monoisotopic Mass: 315.14705816
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(Cc1occc1)CCCC
• Canonical SMILES: CCCCN(C(=O)c1coc2c1C(=O)CCC2)Cc1ccco1
• InChI: InChI=1S/C18H21NO4/c1-2-3-9-19(11-13-6-5-10-22-13)18(21)14-12-23-16-8-4-7-15(20)17(14)16/h5-6,10,12H,2-4,7-9,11H2,1H3
• InChIKey: ROXIXEGVCLKHMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-N-(furan-2-ylmethyl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-butyl-N-(furan-2-ylmethyl)-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-butyl-N-(2-furylmethyl)-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038194
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.592075
• LogD (pH = 7.4): 2.592075
• Log P: 2.592075
• Molar Refractivity: 86.6205 cm^3
• Polarizability: 32.42201 Å^3
• Polar Surface Area: 63.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -4.05
• Polar Surface Area: 63.66 Å^2
• Rotatable Bonds: 6