6-(2H-1,3-benzodioxol-5-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide

• ChemBase ID: 687708
• Molecular Formular: C19H17N3O3S
• Molecular Mass: 367.42158
• Monoisotopic Mass: 367.09906242
• SMILES: n1c(scc1CC)CNC(=O)c1cnc(c2cc3c(OCO3)cc2)cc1
• Canonical SMILES: CCc1csc(n1)CNC(=O)c1ccc(nc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17N3O3S/c1-2-14-10-26-18(22-14)9-21-19(23)13-3-5-15(20-8-13)12-4-6-16-17(7-12)25-11-24-16/h3-8,10H,2,9,11H2,1H3,(H,21,23)
• InChIKey: YNDJDGVOTXVGDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2H-1,3-benzodioxol-5-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• IUPAC Traditional name: 6-(2H-1,3-benzodioxol-5-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]pyridine-3-carboxamide
• Synonyms: 6-(1,3-benzodioxol-5-yl)-N-[(4-ethyl-1,3-thiazol-2-yl)methyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.667527
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7730417
• LogD (pH = 7.4): 2.7745183
• Log P: 2.7745373
• Molar Refractivity: 96.7737 cm^3
• Polarizability: 38.489105 Å^3
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.67
• LOG S: -5.01
• Polar Surface Area: 73.34 Å^2
• Rotatable Bonds: 5