2-(2-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase ID: 816525
• Molecular Formular: C19H21N5O4
• Molecular Mass: 383.40114
• Monoisotopic Mass: 383.15935418
• SMILES: n1(c(=O)oc2c1cccc2)CC(=O)N1CC(c2n(CC(=O)N)ccn2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)Cn1c(=O)oc2c1cccc2
• InChI: InChI=1S/C19H21N5O4/c20-16(25)11-23-9-7-21-18(23)13-4-3-8-22(10-13)17(26)12-24-14-5-1-2-6-15(14)28-19(24)27/h1-2,5-7,9,13H,3-4,8,10-12H2,(H2,20,25)
• InChIKey: RVJMHQQAOQIKKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{1-[2-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC Traditional name: 2-(2-{1-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]piperidin-3-yl}imidazol-1-yl)acetamide
• Synonyms: 2-(2-{1-[(2-oxo-1,3-benzoxazol-3(2H)-yl)acetyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069771
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9904761
• LogD (pH = 7.4): -0.38562003
• Log P: -0.3609934
• Molar Refractivity: 98.9215 cm^3
• Polarizability: 38.057926 Å^3
• Polar Surface Area: 110.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.28
• LOG S: -3.07
• Polar Surface Area: 116.36 Å^2
• Rotatable Bonds: 5