N-{[5-(3,6-dimethylpyrazin-2-yl)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-methylfuran-3-carboxamide

• ChemBase ID: 346031
• Molecular Formular: C21H20FN3O3
• Molecular Mass: 381.4002032
• Monoisotopic Mass: 381.14886974
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3F)C2)c(occ1)C
• Canonical SMILES: Cc1cnc(c(n1)c1cc2CC(Oc2c(c1)F)CNC(=O)c1ccoc1C)C
• InChI: InChI=1S/C21H20FN3O3/c1-11-9-23-12(2)19(25-11)14-6-15-7-16(28-20(15)18(22)8-14)10-24-21(26)17-4-5-27-13(17)3/h4-6,8-9,16H,7,10H2,1-3H3,(H,24,26)
• InChIKey: IBQPRXABLOIHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.452198
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1342173
• LogD (pH = 7.4): 2.1342468
• Log P: 2.1342473
• Molar Refractivity: 101.078 cm^3
• Polarizability: 39.220177 Å^3
• Polar Surface Area: 77.25 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: 2.91
• LOG S: -6.24
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 4