2-butyl-N-[3-(pyridin-3-yl)propyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 516662
• Molecular Formular: C20H23N3O2
• Molecular Mass: 337.41552
• Monoisotopic Mass: 337.17902699
• SMILES: n1c2c(oc1CCCC)ccc(C(=O)NCCCc1cnccc1)c2
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NCCCc1cccnc1
• InChI: InChI=1S/C20H23N3O2/c1-2-3-8-19-23-17-13-16(9-10-18(17)25-19)20(24)22-12-5-7-15-6-4-11-21-14-15/h4,6,9-11,13-14H,2-3,5,7-8,12H2,1H3,(H,22,24)
• InChIKey: ISQHQGXRHCVYAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[3-(pyridin-3-yl)propyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-[3-(pyridin-3-yl)propyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-[3-(3-pyridinyl)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.503083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.254493
• LogD (pH = 7.4): 3.345619
• Log P: 3.3469503
• Molar Refractivity: 96.7795 cm^3
• Polarizability: 38.170162 Å^3
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.53
• LOG S: -5.48
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 6