1-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase ID: 662950
• Molecular Formular: C16H21N3O2S
• Molecular Mass: 319.42184
• Monoisotopic Mass: 319.13544793
• SMILES: c1(scc(c1)CN1CC(Cn2nccc2)OCCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCOC(C1)Cn1cccn1
• InChI: InChI=1S/C16H21N3O2S/c1-13(20)16-8-14(12-22-16)9-18-5-3-7-21-15(10-18)11-19-6-2-4-17-19/h2,4,6,8,12,15H,3,5,7,9-11H2,1H3
• InChIKey: WQWHHWUKCQHGMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-{[2-(pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}thiophen-2-yl)ethanone
• Synonyms: 1-(4-{[2-(1H-pyrazol-1-ylmethyl)-1,4-oxazepan-4-yl]methyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.913759
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.054312006
• LogD (pH = 7.4): 1.3840674
• Log P: 1.5159788
• Molar Refractivity: 98.4959 cm^3
• Polarizability: 33.44911 Å^3
• Polar Surface Area: 47.36 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: 1.6
• LOG S: -1.89
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5