3,5-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 386735
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C(=O)NCCCc1nnn[nH]1
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C(=O)NCCCc1nnn[nH]1
• InChI: InChI=1S/C15H17N5O2/c1-9-5-6-12-11(8-9)10(2)14(22-12)15(21)16-7-3-4-13-17-19-20-18-13/h5-6,8H,3-4,7H2,1-2H3,(H,16,21)(H,17,18,19,20)
• InChIKey: UVWSABPONSCSPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 3,5-dimethyl-N-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]-1-benzofuran-2-carboxamide
• Synonyms: 3,5-dimethyl-N-[3-(1H-tetrazol-5-yl)propyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.4443083
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7468359
• LogD (pH = 7.4): 0.1396474
• Log P: 1.7326328
• Molar Refractivity: 84.4887 cm^3
• Polarizability: 31.268646 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.08
• LOG S: -4.28
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5