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

• ChemBase ID: 857054
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(c2ncccc2C)CC1
• Canonical SMILES: Cc1cccnc1N1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H22N4O2/c1-15-5-4-8-20-18(15)22-12-9-21(10-13-22)11-14-23-16-6-2-3-7-17(16)25-19(23)24/h2-8H,9-14H2,1H3
• InChIKey: CHPKSVDUKWNWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.90027833
• LogD (pH = 7.4): 2.6684685
• Log P: 2.8427835
• Molar Refractivity: 97.1456 cm^3
• Polarizability: 36.75338 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.62
• LOG S: -2.9
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4