N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide

• ChemBase ID: 767382
• Molecular Formular: C16H22N4O3S
• Molecular Mass: 350.43588
• Monoisotopic Mass: 350.14126158
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)NCCc1nc(c(s1)C)C
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)NCCc1sc(c(n1)C)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-12(2)24-15(18-11)3-4-17-16(21)14-9-13(23-19-14)10-20-5-7-22-8-6-20/h9H,3-8,10H2,1-2H3,(H,17,21)
• InChIKey: XHIURKBHTDRFDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: N-[2-(dimethyl-1,3-thiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)-1,2-oxazole-3-carboxamide
• Synonyms: N-[2-(4,5-dimethyl-1,3-thiazol-2-yl)ethyl]-5-(morpholin-4-ylmethyl)isoxazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.211943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.739455
• LogD (pH = 7.4): 0.9088819
• Log P: 0.9115314
• Molar Refractivity: 92.093 cm^3
• Polarizability: 34.52084 Å^3
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.21
• LOG S: -2.89
• Polar Surface Area: 80.49 Å^2
• Rotatable Bonds: 6