1-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 525573
• Molecular Formular: C20H24N4O3
• Molecular Mass: 368.42956
• Monoisotopic Mass: 368.18484065
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2cc(no2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C20H24N4O3/c1-13(2)11-14-12-18(27-22-14)19(25)23-9-7-15(8-10-23)24-17-6-4-3-5-16(17)21-20(24)26/h3-6,12-13,15H,7-11H2,1-2H3,(H,21,26)
• InChIKey: CLEFIGSUYKOVRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidin-4-yl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-piperidinyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.898571
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1463232
• LogD (pH = 7.4): 2.1463227
• Log P: 2.146324
• Molar Refractivity: 103.191 cm^3
• Polarizability: 37.982216 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.1
• LOG S: -2.83
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 4