(2E)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide

• ChemBase ID: 376582
• Molecular Formular: C21H19N3O2S
• Molecular Mass: 377.45946
• Monoisotopic Mass: 377.11979786
• SMILES: c12c(c3nccnc3)cc(cc1CC(O2)CNC(=O)/C=C/c1sccc1)C
• Canonical SMILES: O=C(/C=C/c1cccs1)NCC1Cc2c(O1)c(cc(c2)C)c1cnccn1
• InChI: InChI=1S/C21H19N3O2S/c1-14-9-15-11-16(12-24-20(25)5-4-17-3-2-8-27-17)26-21(15)18(10-14)19-13-22-6-7-23-19/h2-10,13,16H,11-12H2,1H3,(H,24,25)/b5-4+
• InChIKey: ZMEYSVPQPQRFJF-SNAWJCMRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-methyl-7-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(thiophen-2-yl)prop-2-enamide
• Synonyms: (2E)-N-{[5-methyl-7-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(2-thienyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.228727
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.320555
• LogD (pH = 7.4): 3.3205585
• Log P: 3.3205585
• Molar Refractivity: 105.6923 cm^3
• Polarizability: 41.534744 Å^3
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.72
• LOG S: -6.08
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 5