N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

• ChemBase ID: 684499
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: C(=O)(N1CC(Cn2nccc2)OCCC1)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(N1CCCOC(C1)Cn1cccn1)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C18H20N4O4/c23-17-16-4-3-14(9-13(16)12-26-17)20-18(24)21-6-2-8-25-15(10-21)11-22-7-1-5-19-22/h1,3-5,7,9,15H,2,6,8,10-12H2,(H,20,24)
• InChIKey: HSTZSGRTXNRGCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• IUPAC Traditional name: N-(1-oxo-3H-2-benzofuran-5-yl)-2-(pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide
• Synonyms: N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.569233
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0101453
• LogD (pH = 7.4): 1.0102699
• Log P: 1.0102743
• Molar Refractivity: 106.5735 cm^3
• Polarizability: 35.66708 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.55
• LOG S: -2.64
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 3