4-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 358144
• Molecular Formular: C19H22N4O3
• Molecular Mass: 354.40298
• Monoisotopic Mass: 354.16919058
• SMILES: N1(C(=O)COc2c1cccc2)CCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ncc[nH]1)CCN1C(=O)COc2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c24-17(22-10-3-4-14(12-22)19-20-8-9-21-19)7-11-23-15-5-1-2-6-16(15)26-13-18(23)25/h1-2,5-6,8-9,14H,3-4,7,10-13H2,(H,20,21)
• InChIKey: IUFWCZUPEURQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 4-{3-[3-(1H-imidazol-2-yl)piperidin-1-yl]-3-oxopropyl}-2H-1,4-benzoxazin-3-one
• Synonyms: 4-{3-[3-(1H-imidazol-2-yl)-1-piperidinyl]-3-oxopropyl}-2H-1,4-benzoxazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.868152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3517313
• LogD (pH = 7.4): 0.3615633
• Log P: 0.4042899
• Molar Refractivity: 95.3783 cm^3
• Polarizability: 36.801983 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.66
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 4