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

• ChemBase ID: 378688
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(=O)n(c2c(o1)cccc2)CCN1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)CCn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C18H21N5O3/c1-25-16-6-7-19-17(20-16)22-11-8-21(9-12-22)10-13-23-14-4-2-3-5-15(14)26-18(23)24/h2-7H,8-13H2,1H3
• InChIKey: PNKKVCPBMSUUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.88087463
• LogD (pH = 7.4): 2.059084
• Log P: 2.144639
• Molar Refractivity: 97.3348 cm^3
• Polarizability: 36.64874 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.06
• LOG S: -3.4
• Polar Surface Area: 76.63 Å^2
• Rotatable Bonds: 5