methyl 3-{1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetyl]piperidin-4-yl}propanoate

• ChemBase ID: 599086
• Molecular Formular: C19H24N2O5
• Molecular Mass: 360.40426
• Monoisotopic Mass: 360.16852188
• SMILES: N1(CC(=O)N2CCC(CC2)CCC(=O)OC)C(=O)COc2c1cccc2
• Canonical SMILES: COC(=O)CCC1CCN(CC1)C(=O)CN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H24N2O5/c1-25-19(24)7-6-14-8-10-20(11-9-14)17(22)12-21-15-4-2-3-5-16(15)26-13-18(21)23/h2-5,14H,6-13H2,1H3
• InChIKey: YKTVYQSIVVDMTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{1-[2-(3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)acetyl]piperidin-4-yl}propanoate
• IUPAC Traditional name: methyl 3-{1-[2-(3-oxo-2H-1,4-benzoxazin-4-yl)acetyl]piperidin-4-yl}propanoate
• Synonyms: methyl 3-{1-[(3-oxo-2,3-dihydro-4H-1,4-benzoxazin-4-yl)acetyl]-4-piperidinyl}propanoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.278131
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5892477
• LogD (pH = 7.4): 0.5892477
• Log P: 0.5892477
• Molar Refractivity: 93.9683 cm^3
• Polarizability: 36.713028 Å^3
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.78
• LOG S: -3.35
• Polar Surface Area: 76.15 Å^2
• Rotatable Bonds: 6