4-[2-(1,2-benzoxazol-3-yl)acetyl]-1-(1H-indazol-6-yl)piperazin-2-one

• ChemBase ID: 352048
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: N1(C(=O)CN(C(=O)Cc2noc3c2cccc3)CC1)c1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)[nH]nc2)Cc1noc2c1cccc2
• InChI: InChI=1S/C20H17N5O3/c26-19(10-17-15-3-1-2-4-18(15)28-23-17)24-7-8-25(20(27)12-24)14-6-5-13-11-21-22-16(13)9-14/h1-6,9,11H,7-8,10,12H2,(H,21,22)
• InChIKey: VBSPOIOKGQTQJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(1,2-benzoxazol-3-yl)acetyl]-1-(1H-indazol-6-yl)piperazin-2-one
• IUPAC Traditional name: 4-[2-(1,2-benzoxazol-3-yl)acetyl]-1-(1H-indazol-6-yl)piperazin-2-one
• Synonyms: 4-(1,2-benzisoxazol-3-ylacetyl)-1-(1H-indazol-6-yl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.856307
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9485442
• LogD (pH = 7.4): 0.94855034
• Log P: 0.9485654
• Molar Refractivity: 101.9028 cm^3
• Polarizability: 40.457523 Å^3
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -4.09
• Polar Surface Area: 95.33 Å^2
• Rotatable Bonds: 3