2-(propan-2-yl)-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole

• ChemBase ID: 612149
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: n1c(oc2c1cc(C(=O)N1CC(C(=O)c3cnccc3)CCC1)cc2)C(C)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)C(C)C)N1CCCC(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C22H23N3O3/c1-14(2)21-24-18-11-15(7-8-19(18)28-21)22(27)25-10-4-6-17(13-25)20(26)16-5-3-9-23-12-16/h3,5,7-9,11-12,14,17H,4,6,10,13H2,1-2H3
• InChIKey: QINJUDDSKMZTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-yl)-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole
• IUPAC Traditional name: 2-isopropyl-5-[3-(pyridine-3-carbonyl)piperidine-1-carbonyl]-1,3-benzoxazole
• Synonyms: {1-[(2-isopropyl-1,3-benzoxazol-5-yl)carbonyl]-3-piperidinyl}(3-pyridinyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.843918
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7424967
• LogD (pH = 7.4): 2.7499335
• Log P: 2.7500293
• Molar Refractivity: 105.1251 cm^3
• Polarizability: 41.17384 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -4.11
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 3