N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 760295
• Molecular Formular: C21H21FN4O2S
• Molecular Mass: 412.4804432
• Monoisotopic Mass: 412.13692515
• SMILES: c1(c(nc(s1)C)C)C(=O)NCC1Oc2c(c3nc(cnc3C)C)ccc(c2C1)F
• Canonical SMILES: Cc1nc(c(s1)C(=O)NCC1Cc2c(O1)c(ccc2F)c1nc(C)cnc1C)C
• InChI: InChI=1S/C21H21FN4O2S/c1-10-8-23-11(2)18(25-10)15-5-6-17(22)16-7-14(28-19(15)16)9-24-21(27)20-12(3)26-13(4)29-20/h5-6,8,14H,7,9H2,1-4H3,(H,24,27)
• InChIKey: XDBACASWDDYIPQ-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}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[7-(3,6-dimethylpyrazin-2-yl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide
• Synonyms: N-{[7-(3,6-dimethyl-2-pyrazinyl)-4-fluoro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2,4-dimethyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.916077
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8399957
• LogD (pH = 7.4): 1.840106
• Log P: 1.8401076
• Molar Refractivity: 107.4396 cm^3
• Polarizability: 41.914494 Å^3
• Polar Surface Area: 77.0 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: 3.34
• LOG S: -6.57
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 4