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

• ChemBase ID: 336921
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c12c(c3nc(cnc3C)C)cccc2CC(O1)CNC(=O)c1c(ccs1)C
• Canonical SMILES: Cc1cnc(c(n1)c1cccc2c1OC(C2)CNC(=O)c1sccc1C)C
• InChI: InChI=1S/C21H21N3O2S/c1-12-7-8-27-20(12)21(25)23-11-16-9-15-5-4-6-17(19(15)26-16)18-14(3)22-10-13(2)24-18/h4-8,10,16H,9,11H2,1-3H3,(H,23,25)
• InChIKey: RVCCOPXZFJMRTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.763566
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.078024
• LogD (pH = 7.4): 3.078041
• Log P: 3.0780413
• Molar Refractivity: 105.1296 cm^3
• Polarizability: 41.33757 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.38
• LOG S: -6.16
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4