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

• ChemBase ID: 449987
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CCN(CC1)CCc1ccncc1
• Canonical SMILES: O=C(N1CCN(CC1)CCc1ccncc1)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C20H22N4O3/c25-19(15-24-17-3-1-2-4-18(17)27-20(24)26)23-13-11-22(12-14-23)10-7-16-5-8-21-9-6-16/h1-6,8-9H,7,10-15H2
• InChIKey: UAEXUGOSGHLHQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-(2-oxo-2-{4-[2-(pyridin-4-yl)ethyl]piperazin-1-yl}ethyl)-1,3-benzoxazol-2-one
• Synonyms: 3-{2-oxo-2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.168563
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5428468
• LogD (pH = 7.4): 0.8308497
• Log P: 0.956667
• Molar Refractivity: 100.3411 cm^3
• Polarizability: 38.67287 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.91
• LOG S: -2.21
• Polar Surface Area: 71.58 Å^2
• Rotatable Bonds: 5