2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide

• ChemBase ID: 340837
• Molecular Formular: C18H20N4OS2
• Molecular Mass: 372.5076
• Monoisotopic Mass: 372.10785328
• SMILES: n1(c(nc2c1cccc2)C1CC1)CC(=O)NCc1nc(sc1)CSC
• Canonical SMILES: CSCc1scc(n1)CNC(=O)Cn1c(nc2c1cccc2)C1CC1
• InChI: InChI=1S/C18H20N4OS2/c1-24-11-17-20-13(10-25-17)8-19-16(23)9-22-15-5-3-2-4-14(15)21-18(22)12-6-7-12/h2-5,10,12H,6-9,11H2,1H3,(H,19,23)
• InChIKey: DSKXRBLXNGTKPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-cyclopropyl-1H-1,3-benzodiazol-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• IUPAC Traditional name: 2-(2-cyclopropyl-1,3-benzodiazol-1-yl)-N-({2-[(methylsulfanyl)methyl]-1,3-thiazol-4-yl}methyl)acetamide
• Synonyms: 2-(2-cyclopropyl-1H-benzimidazol-1-yl)-N-({2-[(methylthio)methyl]-1,3-thiazol-4-yl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.265345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0343459
• LogD (pH = 7.4): 2.4716723
• Log P: 2.4821348
• Molar Refractivity: 100.7283 cm^3
• Polarizability: 40.20121 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.64
• LOG S: -4.17
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7