7-chloro-N,3,5-trimethyl-N-(oxan-4-ylmethyl)-1-benzofuran-2-carboxamide

• ChemBase ID: 378473
• Molecular Formular: C18H22ClNO3
• Molecular Mass: 335.82518
• Monoisotopic Mass: 335.12882125
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)N(CC1CCOCC1)C
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)N(CC1CCOCC1)C
• InChI: InChI=1S/C18H22ClNO3/c1-11-8-14-12(2)16(23-17(14)15(19)9-11)18(21)20(3)10-13-4-6-22-7-5-13/h8-9,13H,4-7,10H2,1-3H3
• InChIKey: JBORZDLDAMXOBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-N,3,5-trimethyl-N-(oxan-4-ylmethyl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 7-chloro-N,3,5-trimethyl-N-(oxan-4-ylmethyl)-1-benzofuran-2-carboxamide
• Synonyms: 7-chloro-N,3,5-trimethyl-N-(tetrahydro-2H-pyran-4-ylmethyl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.403037
• LogD (pH = 7.4): 3.403037
• Log P: 3.403037
• Molar Refractivity: 91.8291 cm^3
• Polarizability: 35.826466 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.19
• LOG S: -4.2
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 3