N-[2-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholin-2-yl)ethyl]acetamide

• ChemBase ID: 669021
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1(c2n[nH]cc2)oc(cc1)CN1CC(OCC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1OCCN(C1)Cc1ccc(o1)c1n[nH]cc1
• InChI: InChI=1S/C16H22N4O3/c1-12(21)17-6-4-13-10-20(8-9-22-13)11-14-2-3-16(23-14)15-5-7-18-19-15/h2-3,5,7,13H,4,6,8-11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: XDDQIWPYYYOEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(4-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}morpholin-2-yl)ethyl]acetamide
• Synonyms: N-[2-(4-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}morpholin-2-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205657
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0982912
• LogD (pH = 7.4): 0.07093554
• Log P: 0.15523918
• Molar Refractivity: 86.3244 cm^3
• Polarizability: 34.237343 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.35
• LOG S: -2.53
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 6