3-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 590266
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: n1(c(=O)oc2c1cc(cc2)C)CCC(=O)N1CC(c2c(cn[nH]2)CC)CCC1
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)CCn1c(=O)oc2c1cc(C)cc2
• InChI: InChI=1S/C21H26N4O3/c1-3-15-12-22-23-20(15)16-5-4-9-24(13-16)19(26)8-10-25-17-11-14(2)6-7-18(17)28-21(25)27/h6-7,11-12,16H,3-5,8-10,13H2,1-2H3,(H,22,23)
• InChIKey: CJRUKKLDXVGDBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-5-methyl-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-{3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-3-oxopropyl}-5-methyl-1,3-benzoxazol-2-one
• Synonyms: 3-{3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-3-oxopropyl}-5-methyl-1,3-benzoxazol-2(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.256262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4813504
• LogD (pH = 7.4): 2.4814854
• Log P: 2.481487
• Molar Refractivity: 106.7918 cm^3
• Polarizability: 40.30754 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.65
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 5