5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide

• ChemBase ID: 315544
• Molecular Formular: C20H21ClN4O3
• Molecular Mass: 400.85874
• Monoisotopic Mass: 400.13021823
• SMILES: c1(noc(c1)COc1cc(c(c(c1)C)Cl)C)C(=O)NC(Cc1nccnc1)C
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)c1noc(c1)COc1cc(C)c(c(c1)C)Cl
• InChI: InChI=1S/C20H21ClN4O3/c1-12-6-16(7-13(2)19(12)21)27-11-17-9-18(25-28-17)20(26)24-14(3)8-15-10-22-4-5-23-15/h4-7,9-10,14H,8,11H2,1-3H3,(H,24,26)
• InChIKey: FEUJVGWTCQZOLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• IUPAC Traditional name: 5-(4-chloro-3,5-dimethylphenoxymethyl)-N-[1-(pyrazin-2-yl)propan-2-yl]-1,2-oxazole-3-carboxamide
• Synonyms: 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[1-methyl-2-(2-pyrazinyl)ethyl]-3-isoxazolecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9398317
• LogD (pH = 7.4): 2.9398313
• Log P: 2.9398363
• Molar Refractivity: 105.8384 cm^3
• Polarizability: 40.036602 Å^3
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.14
• LOG S: -5.48
• Polar Surface Area: 90.14 Å^2
• Rotatable Bonds: 7