6-methoxy-3-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 859483
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1CCN(CC2OCCC2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1CCN(CC1)CC1CCCO1
• InChI: InChI=1S/C21H28N2O4/c1-14-18-6-5-16(25-2)12-19(18)27-20(14)21(24)22-15-7-9-23(10-8-15)13-17-4-3-11-26-17/h5-6,12,15,17H,3-4,7-11,13H2,1-2H3,(H,22,24)
• InChIKey: ULWWZLGRECJQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-[1-(tetrahydro-2-furanylmethyl)-4-piperidinyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2161045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9365075
• LogD (pH = 7.4): 0.8169639
• Log P: 1.927832
• Molar Refractivity: 103.9619 cm^3
• Polarizability: 41.002205 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.14
• LOG S: -3.74
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 5