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

• ChemBase ID: 370666
• Molecular Formular: C19H24N4O4
• Molecular Mass: 372.41826
• Monoisotopic Mass: 372.17975527
• SMILES: C(=O)(Cn1ncc(c1)NC(=O)CCc1c(OC)cccc1)N1OCCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1cnn(c1)CC(=O)N1CCCCO1
• InChI: InChI=1S/C19H24N4O4/c1-26-17-7-3-2-6-15(17)8-9-18(24)21-16-12-20-22(13-16)14-19(25)23-10-4-5-11-27-23/h2-3,6-7,12-13H,4-5,8-11,14H2,1H3,(H,21,24)
• InChIKey: MCLYJRSKRYMADC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.82505
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4353294
• LogD (pH = 7.4): 1.435331
• Log P: 1.4353467
• Molar Refractivity: 112.2019 cm^3
• Polarizability: 38.23507 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: 2.32
• LOG S: -4.45
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 6