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

• ChemBase ID: 502003
• Molecular Formular: C24H22ClNO4S
• Molecular Mass: 455.95378
• Monoisotopic Mass: 455.09580687
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)Cc3ccc(cc3)OC)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H22ClNO4S/c1-14(27)21-7-8-22(31-21)16-10-17-11-19(30-24(17)20(25)12-16)13-26-23(28)9-15-3-5-18(29-2)6-4-15/h3-8,10,12,19H,9,11,13H2,1-2H3,(H,26,28)
• InChIKey: CHISOFBQYFVGFU-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-(4-methoxyphenyl)acetamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-methoxyphenyl)acetamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(4-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.387039
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3322663
• LogD (pH = 7.4): 4.3322663
• Log P: 4.3322663
• Molar Refractivity: 121.0975 cm^3
• Polarizability: 48.042137 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.99
• LOG S: -6.96
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6