N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1-benzofuran-2-carboxamide

• ChemBase ID: 525859
• Molecular Formular: C20H19N5O2
• Molecular Mass: 361.39716
• Monoisotopic Mass: 361.15387487
• SMILES: c1(oc2c(c1C)ccc(c2)C)C(=O)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)C(=O)N(Cc1cccc(c1)c1nnn[nH]1)C
• InChI: InChI=1S/C20H19N5O2/c1-12-7-8-16-13(2)18(27-17(16)9-12)20(26)25(3)11-14-5-4-6-15(10-14)19-21-23-24-22-19/h4-10H,11H2,1-3H3,(H,21,22,23,24)
• InChIKey: SZSWMNUOGLLISK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N,3,6-trimethyl-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1-benzofuran-2-carboxamide
• Synonyms: N,3,6-trimethyl-N-[3-(1H-tetrazol-5-yl)benzyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2918005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.292483
• LogD (pH = 7.4): 1.7837867
• Log P: 3.3822386
• Molar Refractivity: 115.7056 cm^3
• Polarizability: 39.680027 Å^3
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.64
• LOG S: -4.09
• Polar Surface Area: 87.91 Å^2
• Rotatable Bonds: 4