2-(5-{1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

• ChemBase ID: 642286
• Molecular Formular: C20H22N4O5
• Molecular Mass: 398.41248
• Monoisotopic Mass: 398.15901982
• SMILES: [nH]1c(cc(n1)CC(=O)O)C1CCN(C(=O)Cc2cc3NC(=O)COc3cc2)CC1
• Canonical SMILES: OC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)Cc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C20H22N4O5/c25-18-11-29-17-2-1-12(7-16(17)21-18)8-19(26)24-5-3-13(4-6-24)15-9-14(22-23-15)10-20(27)28/h1-2,7,9,13H,3-6,8,10-11H2,(H,21,25)(H,22,23)(H,27,28)
• InChIKey: OSVZJBQJPCESCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• IUPAC Traditional name: (5-{1-[2-(3-oxo-2,4-dihydro-1,4-benzoxazin-6-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid
• Synonyms: (5-{1-[(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-6-yl)acetyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.05962
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.98236406
• LogD (pH = 7.4): -2.652452
• Log P: 0.47379094
• Molar Refractivity: 105.1114 cm^3
• Polarizability: 39.2198 Å^3
• Polar Surface Area: 124.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.37
• LOG S: -3.1
• Polar Surface Area: 124.62 Å^2
• Rotatable Bonds: 5