2-butyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 691482
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1c(onc1C)C(NC(=O)c1cc2nc(oc2cc1)CCCC)CC
• Canonical SMILES: CCCCc1oc2c(n1)cc(cc2)C(=O)NC(c1onc(n1)C)CC
• InChI: InChI=1S/C18H22N4O3/c1-4-6-7-16-20-14-10-12(8-9-15(14)24-16)17(23)21-13(5-2)18-19-11(3)22-25-18/h8-10,13H,4-7H2,1-3H3,(H,21,23)
• InChIKey: BMAWJXWHEQSMPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-butyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-butyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-butyl-N-[1-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.118279
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.408829
• LogD (pH = 7.4): 3.4088304
• Log P: 3.4088304
• Molar Refractivity: 93.1658 cm^3
• Polarizability: 35.951 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.63
• LOG S: -3.94
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 7