3-(2-methoxyphenyl)-N-{1-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}propanamide

• ChemBase ID: 428823
• Molecular Formular: C18H22N4O4
• Molecular Mass: 358.39168
• Monoisotopic Mass: 358.1641052
• SMILES: C(=O)(Cn1ncc(c1)NC(=O)CCc1c(OC)cccc1)N1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCCO1
• InChI: InChI=1S/C18H22N4O4/c1-25-16-6-3-2-5-14(16)7-8-17(23)20-15-11-19-21(12-15)13-18(24)22-9-4-10-26-22/h2-3,5-6,11-12H,4,7-10,13H2,1H3,(H,20,23)
• InChIKey: PCSWIAJIQSBCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-{1-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]-1H-pyrazol-4-yl}propanamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-{1-[2-(1,2-oxazolidin-2-yl)-2-oxoethyl]pyrazol-4-yl}propanamide
• Synonyms: N-{1-[2-(2-isoxazolidinyl)-2-oxoethyl]-1H-pyrazol-4-yl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9179667
• LogD (pH = 7.4): 0.9179683
• Log P: 0.917984
• Molar Refractivity: 107.5573 cm^3
• Polarizability: 36.402084 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.76
• LOG S: -4.32
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6