3-{2-oxo-2-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 354868
• Molecular Formular: C24H22N4O3
• Molecular Mass: 414.45648
• Monoisotopic Mass: 414.16919058
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCC(c2nc(ncc2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccnc(n1)c1ccccc1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C24H22N4O3/c29-22(16-28-20-8-4-5-9-21(20)31-24(28)30)27-14-11-17(12-15-27)19-10-13-25-23(26-19)18-6-2-1-3-7-18/h1-10,13,17H,11-12,14-16H2
• InChIKey: UPFPUSBIVVJJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-oxo-2-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-oxo-2-[4-(2-phenylpyrimidin-4-yl)piperidin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-oxo-2-[4-(2-phenyl-4-pyrimidinyl)-1-piperidinyl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.193468
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.1149857
• LogD (pH = 7.4): 3.115029
• Log P: 3.1150298
• Molar Refractivity: 125.5434 cm^3
• Polarizability: 44.753754 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.71
• LOG S: -4.32
• Polar Surface Area: 81.23 Å^2
• Rotatable Bonds: 4