N-[(2-ethoxypyridin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase ID: 658756
• Molecular Formular: C15H19N3O2S
• Molecular Mass: 305.39526
• Monoisotopic Mass: 305.11979786
• SMILES: c1(nc(sc1)CCC)C(=O)NCc1c(nccc1)OCC
• Canonical SMILES: CCCc1scc(n1)C(=O)NCc1cccnc1OCC
• InChI: InChI=1S/C15H19N3O2S/c1-3-6-13-18-12(10-21-13)14(19)17-9-11-7-5-8-16-15(11)20-4-2/h5,7-8,10H,3-4,6,9H2,1-2H3,(H,17,19)
• InChIKey: VGMJSKCGOVVCSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-ethoxypyridin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-[(2-ethoxypyridin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide
• Synonyms: N-[(2-ethoxypyridin-3-yl)methyl]-2-propyl-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.660156
• LogD (pH = 7.4): 2.6607616
• Log P: 2.6607695
• Molar Refractivity: 82.5191 cm^3
• Polarizability: 31.32221 Å^3
• Polar Surface Area: 64.11 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: 2.53
• LOG S: -3.59
• Polar Surface Area: 64.11 Å^2
• Rotatable Bonds: 7