6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide

• ChemBase ID: 315635
• Molecular Formular: C17H19N3O4
• Molecular Mass: 329.35046
• Monoisotopic Mass: 329.1375561
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C17H19N3O4/c1-10-14-5-4-13(23-3)7-15(14)24-16(10)17(21)18-8-11-6-12(9-22-2)20-19-11/h4-7H,8-9H2,1-3H3,(H,18,21)(H,19,20)
• InChIKey: PDBJGTQHIOVJRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-3-methyl-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.778588
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3883052
• LogD (pH = 7.4): 1.3883255
• Log P: 1.3883437
• Molar Refractivity: 89.4785 cm^3
• Polarizability: 34.452267 Å^3
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.26
• Polar Surface Area: 89.38 Å^2
• Rotatable Bonds: 6