N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

• ChemBase ID: 737022
• Molecular Formular: C20H19ClN4O3S
• Molecular Mass: 430.90786
• Monoisotopic Mass: 430.08663917
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)CCn3ncnc3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(CCn1cncn1)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H19ClN4O3S/c1-12(26)17-2-3-18(29-17)13-6-14-7-15(28-20(14)16(21)8-13)9-23-19(27)4-5-25-11-22-10-24-25/h2-3,6,8,10-11,15H,4-5,7,9H2,1H3,(H,23,27)
• InChIKey: FZKWQWRYSIKBNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.220275
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3082829
• LogD (pH = 7.4): 2.3085227
• Log P: 2.308526
• Molar Refractivity: 122.1882 cm^3
• Polarizability: 43.336292 Å^3
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.41
• LOG S: -5.7
• Polar Surface Area: 86.11 Å^2
• Rotatable Bonds: 7