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

• ChemBase ID: 570860
• Molecular Formular: C21H19ClN2O3S2
• Molecular Mass: 446.97016
• Monoisotopic Mass: 446.05256216
• SMILES: s1c(c2cc3c(OC(C3)CNC(=O)Cc3nc(sc3)C)c(c2)Cl)ccc1C(=O)C
• Canonical SMILES: O=C(Cc1csc(n1)C)NCC1Cc2c(O1)c(Cl)cc(c2)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C21H19ClN2O3S2/c1-11(25)18-3-4-19(29-18)13-5-14-6-16(27-21(14)17(22)7-13)9-23-20(26)8-15-10-28-12(2)24-15/h3-5,7,10,16H,6,8-9H2,1-2H3,(H,23,26)
• InChIKey: QAYVHIHDLLGGOI-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-(2-methyl-1,3-thiazol-4-yl)acetamide
• IUPAC Traditional name: N-{[5-(5-acetylthiophen-2-yl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide
• Synonyms: N-{[5-(5-acetyl-2-thienyl)-7-chloro-2,3-dihydro-1-benzofuran-2-yl]methyl}-2-(2-methyl-1,3-thiazol-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.164456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6562877
• LogD (pH = 7.4): 3.6576283
• Log P: 3.6576457
• Molar Refractivity: 113.9114 cm^3
• Polarizability: 45.0947 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.92
• LOG S: -7.04
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 6