3-(1,2-oxazinan-2-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide

• ChemBase ID: 749100
• Molecular Formular: C15H20N4O2S
• Molecular Mass: 320.4099
• Monoisotopic Mass: 320.1306969
• SMILES: c1(c(cn[nH]1)CNC(=O)CCN1OCCCC1)c1sccc1
• Canonical SMILES: O=C(NCc1cn[nH]c1c1cccs1)CCN1CCCCO1
• InChI: InChI=1S/C15H20N4O2S/c20-14(5-7-19-6-1-2-8-21-19)16-10-12-11-17-18-15(12)13-4-3-9-22-13/h3-4,9,11H,1-2,5-8,10H2,(H,16,20)(H,17,18)
• InChIKey: GJYOQQBXLURPSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}propanamide
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}propanamide
• Synonyms: 3-(1,2-oxazinan-2-yl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.562384
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7130319
• LogD (pH = 7.4): 0.7108791
• Log P: 0.7137931
• Molar Refractivity: 86.1878 cm^3
• Polarizability: 34.172256 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.16
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 6