(3S)-4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine

• ChemBase ID: 575766
• Molecular Formular: C15H21ClN4O2
• Molecular Mass: 324.80584
• Monoisotopic Mass: 324.13530361
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1Cc1c(Cl)n(nc1c1noc(c1)C)C
• InChI: InChI=1S/C15H21ClN4O2/c1-4-11-9-21-6-5-20(11)8-12-14(17-19(3)15(12)16)13-7-10(2)22-18-13/h7,11H,4-6,8-9H2,1-3H3/t11-/m0/s1
• InChIKey: MIDJKWVTUWDUGE-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine
• IUPAC Traditional name: (3S)-4-{[5-chloro-1-methyl-3-(5-methyl-1,2-oxazol-3-yl)pyrazol-4-yl]methyl}-3-ethylmorpholine
• Synonyms: (3S)-4-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-3-ethylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6962881
• LogD (pH = 7.4): 2.3455734
• Log P: 2.3651876
• Molar Refractivity: 97.3112 cm^3
• Polarizability: 33.911804 Å^3
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.09
• LOG S: -1.49
• Polar Surface Area: 56.32 Å^2
• Rotatable Bonds: 4