N-[1-benzyl-2-methyl-7-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]-2-methylpropanamide

• ChemBase ID: 629723
• Molecular Formular: C24H28N4O2S
• Molecular Mass: 436.56972
• Monoisotopic Mass: 436.19329716
• SMILES: n1(c2c(C(=O)N3CCSCC3)cc(NC(=O)C(C)C)cc2nc1C)Cc1ccccc1
• Canonical SMILES: O=C(C(C)C)Nc1cc2nc(n(c2c(c1)C(=O)N1CCSCC1)Cc1ccccc1)C
• InChI: InChI=1S/C24H28N4O2S/c1-16(2)23(29)26-19-13-20(24(30)27-9-11-31-12-10-27)22-21(14-19)25-17(3)28(22)15-18-7-5-4-6-8-18/h4-8,13-14,16H,9-12,15H2,1-3H3,(H,26,29)
• InChIKey: YJYDZQSJQMGKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-benzyl-2-methyl-7-(thiomorpholine-4-carbonyl)-1H-1,3-benzodiazol-5-yl]-2-methylpropanamide
• IUPAC Traditional name: N-[1-benzyl-2-methyl-7-(thiomorpholine-4-carbonyl)-1,3-benzodiazol-5-yl]-2-methylpropanamide
• Synonyms: N-[1-benzyl-2-methyl-7-(4-thiomorpholinylcarbonyl)-1H-benzimidazol-5-yl]-2-methylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.318752
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2566595
• LogD (pH = 7.4): 3.4675379
• Log P: 3.4711015
• Molar Refractivity: 127.2148 cm^3
• Polarizability: 48.864403 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.79
• LOG S: -6.42
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4