2-chloro-N-{[5-(3,6-dimethylpyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-6-fluorobenzamide

• ChemBase ID: 792768
• Molecular Formular: C22H19ClFN3O2
• Molecular Mass: 411.8565632
• Monoisotopic Mass: 411.11498276
• SMILES: c1(C(=O)NCC2Oc3c(cc(c4nc(cnc4C)C)cc3)C2)c(F)cccc1Cl
• Canonical SMILES: Cc1cnc(c(n1)c1ccc2c(c1)CC(O2)CNC(=O)c1c(F)cccc1Cl)C
• InChI: InChI=1S/C22H19ClFN3O2/c1-12-10-25-13(2)21(27-12)14-6-7-19-15(8-14)9-16(29-19)11-26-22(28)20-17(23)4-3-5-18(20)24/h3-8,10,16H,9,11H2,1-2H3,(H,26,28)
• InChIKey: ITOPQWKFQJEAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 3.26
• LOG S: -7.16
• Polar Surface Area: 64.11 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 12.069894
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3984513
• LogD (pH = 7.4): 3.3984766
• Log P: 3.3984852
• Molar Refractivity: 108.2197 cm^3
• Polarizability: 42.459633 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4