N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-1,3-benzodiazole-6-carboxamide

• ChemBase ID: 584746
• Molecular Formular: C24H23N5O2
• Molecular Mass: 413.47172
• Monoisotopic Mass: 413.185175
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1cc2[nH]c(nc2cc1)C
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)c1ccc2c(c1)[nH]c(n2)C)C
• InChI: InChI=1S/C24H23N5O2/c1-13-11-25-14(2)22(27-13)19-6-4-5-16-9-18(31-23(16)19)12-26-24(30)17-7-8-20-21(10-17)29-15(3)28-20/h4-8,10-11,18H,9,12H2,1-3H3,(H,26,30)(H,28,29)
• InChIKey: TUTUVULXVMJIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-1,3-benzodiazole-6-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-3H-1,3-benzodiazole-5-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methyl-1H-benzimidazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.379306
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4808401
• LogD (pH = 7.4): 2.0441923
• Log P: 2.0610614
• Molar Refractivity: 116.5497 cm^3
• Polarizability: 47.014996 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.65
• LOG S: -6.54
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4