N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 583037
• Molecular Formular: C18H18N2O4
• Molecular Mass: 326.34652
• Monoisotopic Mass: 326.12665707
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCC(c1ncccc1)O
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCC(c1ccccn1)O
• InChI: InChI=1S/C18H18N2O4/c1-11-13-7-6-12(23-2)9-16(13)24-17(11)18(22)20-10-15(21)14-5-3-4-8-19-14/h3-9,15,21H,10H2,1-2H3,(H,20,22)
• InChIKey: IKLZDFIOMKCUGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-hydroxy-2-(pyridin-2-yl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: N-[2-hydroxy-2-(2-pyridinyl)ethyl]-6-methoxy-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.403965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5461484
• LogD (pH = 7.4): 1.5919445
• Log P: 1.5925636
• Molar Refractivity: 88.2272 cm^3
• Polarizability: 34.821404 Å^3
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.7
• LOG S: -1.73
• Polar Surface Area: 84.59 Å^2
• Rotatable Bonds: 5