2-(5-{1-[(dimethylcarbamoyl)(methyl)amino]ethyl}-1,2,3,6-tetrahydropyridin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide

• ChemBase ID: 536738
• Molecular Formular: C17H27N5O3
• Molecular Mass: 349.42798
• Monoisotopic Mass: 349.21138975
• SMILES: C(=O)(N(C(C1=CCCN(C1)CC(=O)Nc1noc(c1)C)C)C)N(C)C
• Canonical SMILES: O=C(Nc1noc(c1)C)CN1CCC=C(C1)C(N(C(=O)N(C)C)C)C
• InChI: InChI=1S/C17H27N5O3/c1-12-9-15(19-25-12)18-16(23)11-22-8-6-7-14(10-22)13(2)21(5)17(24)20(3)4/h7,9,13H,6,8,10-11H2,1-5H3,(H,18,19,23)
• InChIKey: KHUJLRODKWXXGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-{1-[(dimethylcarbamoyl)(methyl)amino]ethyl}-1,2,3,6-tetrahydropyridin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• IUPAC Traditional name: 2-(3-{1-[(dimethylcarbamoyl)(methyl)amino]ethyl}-5,6-dihydro-2H-pyridin-1-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
• Synonyms: 2-[5-{1-[[(dimethylamino)carbonyl](methyl)amino]ethyl}-3,6-dihydropyridin-1(2H)-yl]-N-(5-methylisoxazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.057171
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36122146
• LogD (pH = 7.4): 0.31274444
• Log P: 0.33398348
• Molar Refractivity: 99.3034 cm^3
• Polarizability: 36.16195 Å^3
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.17
• Polar Surface Area: 81.92 Å^2
• Rotatable Bonds: 5