N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 820026
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1(C(C(=O)NCc2cc3c(OC(C3)(C)C)cc2)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1ccc2c(c1)CC(O2)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-4-15(21-9-5-8-20-21)17(22)19-12-13-6-7-16-14(10-13)11-18(2,3)23-16/h5-10,15H,4,11-12H2,1-3H3,(H,19,22)
• InChIKey: KYNNVHXVYZITNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[(2,2-dimethyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97541
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6908467
• LogD (pH = 7.4): 2.69095
• Log P: 2.6909513
• Molar Refractivity: 100.2252 cm^3
• Polarizability: 34.375957 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -3.84
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5