ethyl 2-(4-{2-[4-(3-phenoxypropanamido)-1H-pyrazol-1-yl]acetyl}morpholin-3-yl)acetate

• ChemBase ID: 324363
• Molecular Formular: C22H28N4O6
• Molecular Mass: 444.48092
• Monoisotopic Mass: 444.20088464
• SMILES: C(=O)(N1C(CC(=O)OCC)COCC1)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• Canonical SMILES: CCOC(=O)CC1COCCN1C(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H28N4O6/c1-2-31-22(29)12-18-16-30-11-9-26(18)21(28)15-25-14-17(13-23-25)24-20(27)8-10-32-19-6-4-3-5-7-19/h3-7,13-14,18H,2,8-12,15-16H2,1H3,(H,24,27)
• InChIKey: UVBKZHMNQRBOQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-{2-[4-(3-phenoxypropanamido)-1H-pyrazol-1-yl]acetyl}morpholin-3-yl)acetate
• IUPAC Traditional name: ethyl 2-(4-{2-[4-(3-phenoxypropanamido)pyrazol-1-yl]acetyl}morpholin-3-yl)acetate
• Synonyms: ethyl [4-({4-[(3-phenoxypropanoyl)amino]-1H-pyrazol-1-yl}acetyl)-3-morpholinyl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771688
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.5700727
• LogD (pH = 7.4): 0.5700723
• Log P: 0.57009006
• Molar Refractivity: 127.2325 cm^3
• Polarizability: 44.57674 Å^3
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 2.43
• LOG S: -4.36
• Polar Surface Area: 111.99 Å^2
• Rotatable Bonds: 9