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

• ChemBase ID: 460019
• Molecular Formular: C20H21ClN2O4S
• Molecular Mass: 420.90974
• Monoisotopic Mass: 420.09105584
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)CCNC(=O)C)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(NCC1Oc2c(C1)cc(cc2Cl)c1ccc(s1)C(=O)C)CCNC(=O)C
• InChI: InChI=1S/C20H21ClN2O4S/c1-11(24)17-3-4-18(28-17)13-7-14-8-15(27-20(14)16(21)9-13)10-23-19(26)5-6-22-12(2)25/h3-4,7,9,15H,5-6,8,10H2,1-2H3,(H,22,25)(H,23,26)
• InChIKey: JIZXWYKNNQNSPO-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}-3-acetamidopropanamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-3-acetamidopropanamide
• Synonyms: N~3~-acetyl-N~1~-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-beta-alaninamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.304089
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7873274
• LogD (pH = 7.4): 1.7873274
• Log P: 1.7873274
• Molar Refractivity: 107.4153 cm^3
• Polarizability: 42.702232 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.99
• LOG S: -5.38
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 7