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

• ChemBase ID: 558783
• Molecular Formular: C22H24N4O3S
• Molecular Mass: 424.51596
• Monoisotopic Mass: 424.15691165
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC)C(=O)NCc1nc2c(s1)cccc2
• Canonical SMILES: CNC(=O)c1cn(cc(c1=O)C(=O)NCc1nc2c(s1)cccc2)C1CCCCC1
• InChI: InChI=1S/C22H24N4O3S/c1-23-21(28)15-12-26(14-7-3-2-4-8-14)13-16(20(15)27)22(29)24-11-19-25-17-9-5-6-10-18(17)30-19/h5-6,9-10,12-14H,2-4,7-8,11H2,1H3,(H,23,28)(H,24,29)
• InChIKey: FPAGASGVWQXZLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.070611
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4018373
• LogD (pH = 7.4): 2.4018872
• Log P: 2.4018886
• Molar Refractivity: 114.522 cm^3
• Polarizability: 44.940254 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.26
• LOG S: -6.54
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 5