N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylthiophene-2-carboxamide

• ChemBase ID: 649196
• Molecular Formular: C19H16ClN3O2S
• Molecular Mass: 385.86724
• Monoisotopic Mass: 385.06517545
• SMILES: c1(sc(cc1)C)C(=O)NCC1Oc2c(cc(cc2Cl)c2nccnc2)C1
• Canonical SMILES: Cc1ccc(s1)C(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1cnccn1
• InChI: InChI=1S/C19H16ClN3O2S/c1-11-2-3-17(26-11)19(24)23-9-14-7-13-6-12(8-15(20)18(13)25-14)16-10-21-4-5-22-16/h2-6,8,10,14H,7,9H2,1H3,(H,23,24)
• InChIKey: WGFAINDPCGLTSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-{[7-chloro-5-(pyrazin-2-yl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methylthiophene-2-carboxamide
• Synonyms: N-{[7-chloro-5-(2-pyrazinyl)-2,3-dihydro-1-benzofuran-2-yl]methyl}-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.540186
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5517793
• LogD (pH = 7.4): 3.551785
• Log P: 3.551785
• Molar Refractivity: 100.7665 cm^3
• Polarizability: 39.708694 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: 3.79
• LOG S: -6.49
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 4