(2R,6S)-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine

• ChemBase ID: 564518
• Molecular Formular: C18H23N3O4
• Molecular Mass: 345.39292
• Monoisotopic Mass: 345.16885623
• SMILES: c1(C(=O)N2C[C@@H](O[C@@H](C2)C)C)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@H](C)O[C@@H](C1)C
• InChI: InChI=1S/C18H23N3O4/c1-12-9-21(10-13(2)25-12)18(22)17-7-14(19-20-17)11-24-16-6-4-5-15(8-16)23-3/h4-8,12-13H,9-11H2,1-3H3,(H,19,20)/t12-,13+
• InChIKey: YGVUWYWXNRVTEJ-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,6S)-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine
• IUPAC Traditional name: (2R,6S)-4-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2,6-dimethylmorpholine
• Synonyms: (2R*,6S*)-4-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2,6-dimethylmorpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.078675
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9050415
• LogD (pH = 7.4): 1.9041669
• Log P: 1.9050539
• Molar Refractivity: 93.5738 cm^3
• Polarizability: 35.654358 Å^3
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.9
• Polar Surface Area: 76.68 Å^2
• Rotatable Bonds: 4