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

• ChemBase ID: 454682
• Molecular Formular: C24H20ClNO5S
• Molecular Mass: 469.9373
• Monoisotopic Mass: 469.07507143
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)Cc3cc4c(OCO4)cc3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCC1Oc2c(C1)cc(cc2Cl)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C24H20ClNO5S/c1-13(27)21-4-5-22(32-21)15-8-16-9-17(31-24(16)18(25)10-15)11-26-23(28)7-14-2-3-19-20(6-14)30-12-29-19/h2-6,8,10,17H,7,9,11-12H2,1H3,(H,26,28)
• InChIKey: IVRCLUJMVFPQOI-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-(2H-1,3-benzodioxol-5-yl)acetamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2H-1,3-benzodioxol-5-yl)acetamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(1,3-benzodioxol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.210403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.113171
• LogD (pH = 7.4): 4.113171
• Log P: 4.113171
• Molar Refractivity: 120.4012 cm^3
• Polarizability: 48.010593 Å^3
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.64
• LOG S: -6.56
• Polar Surface Area: 73.86 Å^2
• Rotatable Bonds: 6