N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

• ChemBase ID: 728622
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: n1[nH]c(cc1CNC(=O)C1Cc2c(OCC1)cccc2)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C17H21N3O3/c1-22-11-15-9-14(19-20-15)10-18-17(21)13-6-7-23-16-5-3-2-4-12(16)8-13/h2-5,9,13H,6-8,10-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: BHVKUYPVAHGPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• IUPAC Traditional name: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide
• Synonyms: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,4,5-tetrahydro-1-benzoxepine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.775891
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2899467
• LogD (pH = 7.4): 1.289967
• Log P: 1.2899852
• Molar Refractivity: 87.214 cm^3
• Polarizability: 33.31559 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: 0.95
• LOG S: -2.31
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5