N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxypyridine-3-carboxamide

• ChemBase ID: 369058
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)NCC1Oc2c(C1)cc(cc2)c1nc(C)cnc1C
• InChI: InChI=1S/C22H22N4O3/c1-13-11-24-14(2)20(26-13)15-6-7-19-16(9-15)10-17(29-19)12-25-21(27)18-5-4-8-23-22(18)28-3/h4-9,11,17H,10,12H2,1-3H3,(H,25,27)
• InChIKey: VTAZJRYBIFTEBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxypyridine-3-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxypyridine-3-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methoxynicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.073209
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8707529
• LogD (pH = 7.4): 1.8708503
• Log P: 1.8708524
• Molar Refractivity: 107.8183 cm^3
• Polarizability: 42.534023 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.36
• LOG S: -6.24
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 4