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

• ChemBase ID: 462826
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(C(=O)NCc2c(N(C3CCCCC3)C)nccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NCc1cccnc1N(C1CCCCC1)C)C
• InChI: InChI=1S/C20H28N4O2/c1-4-17-18(14(2)26-23-17)20(25)22-13-15-9-8-12-21-19(15)24(3)16-10-6-5-7-11-16/h8-9,12,16H,4-7,10-11,13H2,1-3H3,(H,22,25)
• InChIKey: AFFJDAFUCBLYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.245635
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7541704
• LogD (pH = 7.4): 3.4277358
• Log P: 3.4521475
• Molar Refractivity: 104.0552 cm^3
• Polarizability: 38.361256 Å^3
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.25
• LOG S: -4.45
• Polar Surface Area: 71.26 Å^2
• Rotatable Bonds: 5