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

• ChemBase ID: 640609
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: N1(C(=O)c2cc3nc(oc3cc2)CCCC)CC(C(=O)c2ncccc2)CCC1
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)N1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C23H25N3O3/c1-2-3-9-21-25-19-14-16(10-11-20(19)29-21)23(28)26-13-6-7-17(15-26)22(27)18-8-4-5-12-24-18/h4-5,8,10-12,14,17H,2-3,6-7,9,13,15H2,1H3
• InChIKey: MRBFIDRHNYLTAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.278913
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4814305
• LogD (pH = 7.4): 3.4820232
• Log P: 3.4820309
• Molar Refractivity: 109.3806 cm^3
• Polarizability: 43.020515 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.68
• LOG S: -4.76
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 4