N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-ethyl-2-methoxyacetamide

• ChemBase ID: 689202
• Molecular Formular: C17H27N3O3
• Molecular Mass: 321.41458
• Monoisotopic Mass: 321.20524174
• SMILES: c1(c(onc1C)C)CN1CC(=CCC1)CN(C(=O)COC)CC
• Canonical SMILES: COCC(=O)N(CC1=CCCN(C1)Cc1c(C)noc1C)CC
• InChI: InChI=1S/C17H27N3O3/c1-5-20(17(21)12-22-4)10-15-7-6-8-19(9-15)11-16-13(2)18-23-14(16)3/h7H,5-6,8-12H2,1-4H3
• InChIKey: VGVCAJMSMKLNKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-ethyl-2-methoxyacetamide
• IUPAC Traditional name: N-({1-[(dimethyl-1,2-oxazol-4-yl)methyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)-N-ethyl-2-methoxyacetamide
• Synonyms: N-({1-[(3,5-dimethylisoxazol-4-yl)methyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)-N-ethyl-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.798372
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8541192
• LogD (pH = 7.4): -0.14637884
• Log P: 0.3353888
• Molar Refractivity: 92.1452 cm^3
• Polarizability: 34.404083 Å^3
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.91
• LOG S: -2.32
• Polar Surface Area: 58.81 Å^2
• Rotatable Bonds: 7