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

• ChemBase ID: 580987
• Molecular Formular: C21H22ClNO3S
• Molecular Mass: 403.92228
• Monoisotopic Mass: 403.10089225
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)C3CCCC3)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(C1CCCC1)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H22ClNO3S/c1-12(24)18-6-7-19(27-18)14-8-15-9-16(26-20(15)17(22)10-14)11-23-21(25)13-4-2-3-5-13/h6-8,10,13,16H,2-5,9,11H2,1H3,(H,23,25)
• InChIKey: RMKWHNYJCFAVDY-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}cyclopentanecarboxamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.461923
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3245316
• LogD (pH = 7.4): 4.3245316
• Log P: 4.3245316
• Molar Refractivity: 106.5136 cm^3
• Polarizability: 42.571815 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.82
• LOG S: -6.59
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5