N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

• ChemBase ID: 407514
• Molecular Formular: C24H23N3O4
• Molecular Mass: 417.45712
• Monoisotopic Mass: 417.16885623
• SMILES: C1(Oc2c(OC1)cccc2)C(=O)NCC1Oc2c(cc(c3nc(cnc3C)C)cc2)C1
• Canonical SMILES: O=C(C1COc2c(O1)cccc2)NCC1Cc2c(O1)ccc(c2)c1nc(C)cnc1C
• InChI: InChI=1S/C24H23N3O4/c1-14-11-25-15(2)23(27-14)16-7-8-19-17(9-16)10-18(30-19)12-26-24(28)22-13-29-20-5-3-4-6-21(20)31-22/h3-9,11,18,22H,10,12-13H2,1-2H3,(H,26,28)
• InChIKey: DDOZGQNOVJODAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• IUPAC Traditional name: N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide
• Synonyms: N-{[5-(3,6-dimethyl-2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,3-dihydro-1,4-benzodioxine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.70797
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1971939
• LogD (pH = 7.4): 2.1972253
• Log P: 2.1972277
• Molar Refractivity: 112.7296 cm^3
• Polarizability: 45.433197 Å^3
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -5.4
• Polar Surface Area: 82.57 Å^2
• Rotatable Bonds: 4