N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide

• ChemBase ID: 674500
• Molecular Formular: C15H15ClN4O3S
• Molecular Mass: 366.8226
• Monoisotopic Mass: 366.05533904
• SMILES: c1(sc(nn1)N)C(NC(=O)c1oc2c(c1)cc(cc2OC)Cl)(C)C
• Canonical SMILES: COc1cc(Cl)cc2c1oc(c2)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C15H15ClN4O3S/c1-15(2,13-19-20-14(17)24-13)18-12(21)10-5-7-4-8(16)6-9(22-3)11(7)23-10/h4-6H,1-3H3,(H2,17,20)(H,18,21)
• InChIKey: PGCYTFPIKWGDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-5-chloro-7-methoxy-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006101
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0025978
• LogD (pH = 7.4): 2.0025997
• Log P: 2.0026
• Molar Refractivity: 92.6714 cm^3
• Polarizability: 35.209904 Å^3
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.81
• LOG S: -4.27
• Polar Surface Area: 103.27 Å^2
• Rotatable Bonds: 4