N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase ID: 741869
• Molecular Formular: C17H17N3O3S
• Molecular Mass: 343.40018
• Monoisotopic Mass: 343.09906242
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCSc1nc2c(o1)cccc2
• Canonical SMILES: Cc1cc(C(=O)NCCSc2nc3c(o2)cccc3)c(=O)[nH]c1C
• InChI: InChI=1S/C17H17N3O3S/c1-10-9-12(16(22)19-11(10)2)15(21)18-7-8-24-17-20-13-5-3-4-6-14(13)23-17/h3-6,9H,7-8H2,1-2H3,(H,18,21)(H,19,22)
• InChIKey: ADHGKXNVZLMGJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-5,6-dimethyl-2-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[2-(1,3-benzoxazol-2-ylthio)ethyl]-5,6-dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.003531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6673931
• LogD (pH = 7.4): 1.6672988
• Log P: 1.6673946
• Molar Refractivity: 94.1291 cm^3
• Polarizability: 36.530006 Å^3
• Polar Surface Area: 84.23 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: 2.36
• LOG S: -3.72
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 5