N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 718378
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: o1c2c(c(c1CC)C)cccc2NC(=O)N1CC(Cn2nccc2)OCCC1
• Canonical SMILES: CCc1oc2c(c1C)cccc2NC(=O)N1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C21H26N4O3/c1-3-19-15(2)17-7-4-8-18(20(17)28-19)23-21(26)24-10-6-12-27-16(13-24)14-25-11-5-9-22-25/h4-5,7-9,11,16H,3,6,10,12-14H2,1-2H3,(H,23,26)
• InChIKey: FQLLDDTWILZEOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(2-ethyl-3-methyl-1-benzofuran-7-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.45935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8500693
• LogD (pH = 7.4): 2.850161
• Log P: 2.8501985
• Molar Refractivity: 119.5496 cm^3
• Polarizability: 41.663788 Å^3
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -4.38
• Polar Surface Area: 72.53 Å^2
• Rotatable Bonds: 4