6-methoxy-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide

• ChemBase ID: 728513
• Molecular Formular: C18H19N3O3
• Molecular Mass: 325.36176
• Monoisotopic Mass: 325.14264148
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NC1Cc2c([nH]nc2)CC1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NC1CCc2c(C1)cn[nH]2
• InChI: InChI=1S/C18H19N3O3/c1-10-14-5-4-13(23-2)8-16(14)24-17(10)18(22)20-12-3-6-15-11(7-12)9-19-21-15/h4-5,8-9,12H,3,6-7H2,1-2H3,(H,19,21)(H,20,22)
• InChIKey: ROVBPOYDNZZNRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.31407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1079583
• LogD (pH = 7.4): 2.108071
• Log P: 2.108073
• Molar Refractivity: 90.9234 cm^3
• Polarizability: 34.8638 Å^3
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.94
• LOG S: -4.08
• Polar Surface Area: 80.15 Å^2
• Rotatable Bonds: 3