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

• ChemBase ID: 830061
• Molecular Formular: C26H24N4O3S
• Molecular Mass: 472.55876
• Monoisotopic Mass: 472.15691165
• SMILES: c1(c(=O)c(cn(c1)C1CC1)C(=O)NCc1ccccc1)C(=O)N(Cc1nc2c(s1)cccc2)C
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NCc1ccccc1)C1CC1)N(Cc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C26H24N4O3S/c1-29(16-23-28-21-9-5-6-10-22(21)34-23)26(33)20-15-30(18-11-12-18)14-19(24(20)31)25(32)27-13-17-7-3-2-4-8-17/h2-10,14-15,18H,11-13,16H2,1H3,(H,27,32)
• InChIKey: ANGUVBSWGYDTBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.860528
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.016281
• LogD (pH = 7.4): 3.0163312
• Log P: 3.016332
• Molar Refractivity: 130.2283 cm^3
• Polarizability: 50.84028 Å^3
• Polar Surface Area: 82.61 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.47
• LOG S: -6.44
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7