N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

• ChemBase ID: 438567
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c2c(oc1)CCCC2=O)C(=O)N(CCCc1c([nH]nc1C)C)C
• Canonical SMILES: CN(C(=O)c1coc2c1C(=O)CCC2)CCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N3O3/c1-11-13(12(2)20-19-11)6-5-9-21(3)18(23)14-10-24-16-8-4-7-15(22)17(14)16/h10H,4-9H2,1-3H3,(H,19,20)
• InChIKey: USKVPCXUYUWIOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide
• IUPAC Traditional name: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-oxo-6,7-dihydro-5H-1-benzofuran-3-carboxamide
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-N-methyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.810067
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5728297
• LogD (pH = 7.4): 1.5762312
• Log P: 1.5762748
• Molar Refractivity: 93.1406 cm^3
• Polarizability: 34.049248 Å^3
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.72
• LOG S: -3.07
• Polar Surface Area: 79.2 Å^2
• Rotatable Bonds: 5