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

• ChemBase ID: 393818
• Molecular Formular: C19H19ClN2O4S
• Molecular Mass: 406.88316
• Monoisotopic Mass: 406.07540578
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)CNC(=O)C)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(NCC1Oc2c(C1)cc(cc2Cl)c1ccc(s1)C(=O)C)CNC(=O)C
• InChI: InChI=1S/C19H19ClN2O4S/c1-10(23)16-3-4-17(27-16)12-5-13-6-14(26-19(13)15(20)7-12)8-22-18(25)9-21-11(2)24/h3-5,7,14H,6,8-9H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: UIYVLWGGFFOHEY-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-acetamidoacetamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-acetamidoacetamide
• Synonyms: N~2~-acetyl-N~1~-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1294155
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5503145
• LogD (pH = 7.4): 1.5503075
• Log P: 1.5503147
• Molar Refractivity: 102.7159 cm^3
• Polarizability: 40.868427 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.66
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6