N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide

• ChemBase ID: 336743
• Molecular Formular: C18H24N4O2
• Molecular Mass: 328.40876
• Monoisotopic Mass: 328.18992603
• SMILES: c1(ncoc1C)C(=O)NCc1c(N(C2CCCCC2)C)nccc1
• Canonical SMILES: CN(c1ncccc1CNC(=O)c1ncoc1C)C1CCCCC1
• InChI: InChI=1S/C18H24N4O2/c1-13-16(21-12-24-13)18(23)20-11-14-7-6-10-19-17(14)22(2)15-8-4-3-5-9-15/h6-7,10,12,15H,3-5,8-9,11H2,1-2H3,(H,20,23)
• InChIKey: HORCBJXCEBARDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: N-({2-[cyclohexyl(methyl)amino]pyridin-3-yl}methyl)-5-methyl-1,3-oxazole-4-carboxamide
• Synonyms: N-({2-[cyclohexyl(methyl)amino]-3-pyridinyl}methyl)-5-methyl-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.78
• LOG S: -3.65
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.8854715
• LogD (pH = 7.4): 2.559027
• Log P: 2.583438
• Molar Refractivity: 93.7322 cm^3
• Polarizability: 34.765766 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.179926
• H Acceptors: 4