3,6,7-trimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 866163
• Molecular Formular: C16H17N3O3
• Molecular Mass: 299.32448
• Monoisotopic Mass: 299.12699142
• SMILES: c1(oc2c(c1C)ccc(c2C)C)C(=O)NCc1nnc(o1)C
• Canonical SMILES: Cc1nnc(o1)CNC(=O)c1oc2c(c1C)ccc(c2C)C
• InChI: InChI=1S/C16H17N3O3/c1-8-5-6-12-10(3)15(22-14(12)9(8)2)16(20)17-7-13-19-18-11(4)21-13/h5-6H,7H2,1-4H3,(H,17,20)
• InChIKey: PBJGXIKYNBLWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6,7-trimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,6,7-trimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,6,7-trimethyl-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.856365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5690949
• LogD (pH = 7.4): 1.5690949
• Log P: 1.5690949
• Molar Refractivity: 83.1812 cm^3
• Polarizability: 31.157087 Å^3
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.07
• LOG S: -4.55
• Polar Surface Area: 81.16 Å^2
• Rotatable Bonds: 3