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

• ChemBase ID: 503482
• Molecular Formular: C20H20ClNO3S
• Molecular Mass: 389.8957
• Monoisotopic Mass: 389.08524219
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)CC3CC3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(CC1CC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H20ClNO3S/c1-11(23)17-4-5-18(26-17)13-7-14-8-15(25-20(14)16(21)9-13)10-22-19(24)6-12-2-3-12/h4-5,7,9,12,15H,2-3,6,8,10H2,1H3,(H,22,24)
• InChIKey: XTBPASTUWGRHTQ-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}-2-cyclopropylacetamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-cyclopropylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.446894
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6239955
• LogD (pH = 7.4): 3.6239955
• Log P: 3.6239955
• Molar Refractivity: 101.8867 cm^3
• Polarizability: 40.73349 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -6.29
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 6