N-[3-(1,3-benzoxazol-2-yl)propyl]-2,1-benzoxazole-3-carboxamide

• ChemBase ID: 647625
• Molecular Formular: C18H15N3O3
• Molecular Mass: 321.33
• Monoisotopic Mass: 321.11134136
• SMILES: c1(c2c(no1)cccc2)C(=O)NCCCc1nc2c(o1)cccc2
• Canonical SMILES: O=C(c1onc2c1cccc2)NCCCc1nc2c(o1)cccc2
• InChI: InChI=1S/C18H15N3O3/c22-18(17-12-6-1-2-7-13(12)21-24-17)19-11-5-10-16-20-14-8-3-4-9-15(14)23-16/h1-4,6-9H,5,10-11H2,(H,19,22)
• InChIKey: CXNIICOENQETLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2,1-benzoxazole-3-carboxamide
• IUPAC Traditional name: N-[3-(1,3-benzoxazol-2-yl)propyl]-2,1-benzoxazole-3-carboxamide
• Synonyms: N-[3-(1,3-benzoxazol-2-yl)propyl]-2,1-benzisoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.343505
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.377368
• LogD (pH = 7.4): 2.3773644
• Log P: 2.377369
• Molar Refractivity: 87.4899 cm^3
• Polarizability: 35.29261 Å^3
• Polar Surface Area: 81.16 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: 2.29
• LOG S: -4.61
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 5