N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 794514
• Molecular Formular: C20H19N3O3
• Molecular Mass: 349.38316
• Monoisotopic Mass: 349.14264148
• SMILES: n1(nccc1)c1cc(C(=O)NCc2cc3c(OCCCO3)cc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C20H19N3O3/c24-20(16-4-1-5-17(13-16)23-9-2-8-22-23)21-14-15-6-7-18-19(12-15)26-11-3-10-25-18/h1-2,4-9,12-13H,3,10-11,14H2,(H,21,24)
• InChIKey: UJABMWSACQAMQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.153632
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.430889
• LogD (pH = 7.4): 2.4309454
• Log P: 2.430946
• Molar Refractivity: 98.8302 cm^3
• Polarizability: 37.817623 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.9
• LOG S: -4.22
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 4