3-{2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 629411
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(c2c(c(ncn2)C)C)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H23N5O2/c1-14-15(2)20-13-21-18(14)23-10-7-22(8-11-23)9-12-24-16-5-3-4-6-17(16)26-19(24)25/h3-6,13H,7-12H2,1-2H3
• InChIKey: LWMUYZBSRZZCCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethyl}-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2-one
• Synonyms: 3-{2-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]ethyl}-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.5773919
• LogD (pH = 7.4): 2.1424534
• Log P: 2.2683158
• Molar Refractivity: 100.5583 cm^3
• Polarizability: 37.63066 Å^3
• Polar Surface Area: 61.8 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: 2.25
• LOG S: -2.69
• Polar Surface Area: 67.4 Å^2
• Rotatable Bonds: 4