N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide

• ChemBase ID: 421401
• Molecular Formular: C17H21N3O2S
• Molecular Mass: 331.43254
• Monoisotopic Mass: 331.13544793
• SMILES: N(C(=O)C1OCCNC1)(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)C1OCCNC1)Cc1ccccn1
• InChI: InChI=1S/C17H21N3O2S/c1-13-5-6-15(23-13)12-20(11-14-4-2-3-7-19-14)17(21)16-10-18-8-9-22-16/h2-7,16,18H,8-12H2,1H3
• InChIKey: RGAOKWRKPKEXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide
• IUPAC Traditional name: N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)morpholine-2-carboxamide
• Synonyms: N-[(5-methyl-2-thienyl)methyl]-N-(2-pyridinylmethyl)-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.891111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4205294
• LogD (pH = 7.4): 1.293302
• Log P: 1.7904581
• Molar Refractivity: 89.7057 cm^3
• Polarizability: 35.03173 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.43
• LOG S: -0.68
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 5