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

• ChemBase ID: 859500
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1(ncc(c1)CNC(=O)C1Cc2c(OCC1)cccc2)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)C1CCOc2c(C1)cccc2
• InChI: InChI=1S/C22H23N3O3/c1-27-20-7-4-6-19(12-20)25-15-16(14-24-25)13-23-22(26)18-9-10-28-21-8-3-2-5-17(21)11-18/h2-8,12,14-15,18H,9-11,13H2,1H3,(H,23,26)
• InChIKey: QEEKNXMASJURMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179956
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0366673
• LogD (pH = 7.4): 3.0366983
• Log P: 3.0366988
• Molar Refractivity: 107.4291 cm^3
• Polarizability: 41.717575 Å^3
• Polar Surface Area: 65.38 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: 2.63
• LOG S: -4.2
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5