N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

• ChemBase ID: 747796
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: c1(c2OCCc2ccc1)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C15H17N3O3/c1-20-9-12-7-11(17-18-12)8-16-15(19)13-4-2-3-10-5-6-21-14(10)13/h2-4,7H,5-6,8-9H2,1H3,(H,16,19)(H,17,18)
• InChIKey: TYLJIKDTTUWZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3-dihydro-1-benzofuran-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.776224
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.83564776
• LogD (pH = 7.4): 0.83566797
• Log P: 0.83568627
• Molar Refractivity: 79.0283 cm^3
• Polarizability: 29.358494 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.61
• LOG S: -1.82
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5