N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide

• ChemBase ID: 389573
• Molecular Formular: C25H23FN4O2
• Molecular Mass: 430.4741232
• Monoisotopic Mass: 430.18050422
• SMILES: c1(n(c2c(c1)cccc2)C)C(=O)NCC1Oc2c(c3nc(cnc3C)C)ccc(c2C1)F
• Canonical SMILES: Cc1cnc(c(n1)c1ccc(c2c1OC(C2)CNC(=O)c1cc2c(n1C)cccc2)F)C
• InChI: InChI=1S/C25H23FN4O2/c1-14-12-27-15(2)23(29-14)18-8-9-20(26)19-11-17(32-24(18)19)13-28-25(31)22-10-16-6-4-5-7-21(16)30(22)3/h4-10,12,17H,11,13H2,1-3H3,(H,28,31)
• InChIKey: VYIFXVXZWQHNMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methylindole-2-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-1-methyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.880083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0368617
• LogD (pH = 7.4): 3.0368795
• Log P: 3.0368795
• Molar Refractivity: 119.2756 cm^3
• Polarizability: 47.5352 Å^3
• Polar Surface Area: 69.04 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: 4.65
• LOG S: -7.5
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 4