N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-dioxane-2-carboxamide

• ChemBase ID: 680222
• Molecular Formular: C16H18N2O3S
• Molecular Mass: 318.39072
• Monoisotopic Mass: 318.10381345
• SMILES: n1c(scc1CN(C(=O)C1OCCOC1)C)c1ccccc1
• Canonical SMILES: CN(C(=O)C1OCCOC1)Cc1csc(n1)c1ccccc1
• InChI: InChI=1S/C16H18N2O3S/c1-18(16(19)14-10-20-7-8-21-14)9-13-11-22-15(17-13)12-5-3-2-4-6-12/h2-6,11,14H,7-10H2,1H3
• InChIKey: MCEDWOHUMXDXKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-dioxane-2-carboxamide
• IUPAC Traditional name: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-dioxane-2-carboxamide
• Synonyms: N-methyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]-1,4-dioxane-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.081816
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7257984
• LogD (pH = 7.4): 1.7259048
• Log P: 1.7259061
• Molar Refractivity: 93.9329 cm^3
• Polarizability: 33.146564 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.83
• LOG S: -3.08
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4