N3-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-N3,N5-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide

• ChemBase ID: 469660
• Molecular Formular: C23H26N4O3S
• Molecular Mass: 438.54254
• Monoisotopic Mass: 438.17256171
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)N(Cc1nc2c(s1)cccc2)C)C1CCCCC1
• InChI: InChI=1S/C23H26N4O3S/c1-24-22(29)16-12-27(15-8-4-3-5-9-15)13-17(21(16)28)23(30)26(2)14-20-25-18-10-6-7-11-19(18)31-20/h6-7,10-13,15H,3-5,8-9,14H2,1-2H3,(H,24,29)
• InChIKey: ZCGNQTKCCMBHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N3-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-N3,N5-dimethyl-4-oxo-1,4-dihydropyridine-3,5-dicarboxamide
• IUPAC Traditional name: N3-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-N3,N5-dimethyl-4-oxopyridine-3,5-dicarboxamide
• Synonyms: N-(1,3-benzothiazol-2-ylmethyl)-1-cyclohexyl-N,N'-dimethyl-4-oxo-1,4-dihydro-3,5-pyridinedicarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.20488
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6255138
• LogD (pH = 7.4): 2.625564
• Log P: 2.6255648
• Molar Refractivity: 119.4187 cm^3
• Polarizability: 46.7791 Å^3
• Polar Surface Area: 82.61 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: 1.18
• LOG S: -5.71
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5