4-[(3-methoxyphenyl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

• ChemBase ID: 790855
• Molecular Formular: C17H23N3O2
• Molecular Mass: 301.38342
• Monoisotopic Mass: 301.17902699
• SMILES: n1(nccc1)CC1OCCCN(C1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C17H23N3O2/c1-21-16-6-2-5-15(11-16)12-19-8-4-10-22-17(13-19)14-20-9-3-7-18-20/h2-3,5-7,9,11,17H,4,8,10,12-14H2,1H3
• InChIKey: JMYSORXUQAIXBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-methoxyphenyl)methyl]-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane
• IUPAC Traditional name: 4-[(3-methoxyphenyl)methyl]-2-(pyrazol-1-ylmethyl)-1,4-oxazepane
• Synonyms: 4-(3-methoxybenzyl)-2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.7233062
• LogD (pH = 7.4): 1.0506442
• Log P: 1.8877786
• Molar Refractivity: 97.6664 cm^3
• Polarizability: 33.54414 Å^3
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.49
• LOG S: -2.52
• Polar Surface Area: 39.52 Å^2
• Rotatable Bonds: 5