3-(1,2-oxazinan-2-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}propanamide

• ChemBase ID: 615348
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: n1(c2c(C(NC(=O)CCN3OCCCC3)C)cccc2)nccc1
• Canonical SMILES: O=C(NC(c1ccccc1n1cccn1)C)CCN1CCCCO1
• InChI: InChI=1S/C18H24N4O2/c1-15(20-18(23)9-13-21-11-4-5-14-24-21)16-7-2-3-8-17(16)22-12-6-10-19-22/h2-3,6-8,10,12,15H,4-5,9,11,13-14H2,1H3,(H,20,23)
• InChIKey: CNKSFBHCDMVZDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2-oxazinan-2-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}propanamide
• IUPAC Traditional name: 3-(1,2-oxazinan-2-yl)-N-{1-[2-(pyrazol-1-yl)phenyl]ethyl}propanamide
• Synonyms: 3-(1,2-oxazinan-2-yl)-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.465454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5669603
• LogD (pH = 7.4): 1.5676197
• Log P: 1.5676281
• Molar Refractivity: 93.3773 cm^3
• Polarizability: 36.673565 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -3.69
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6