3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

• ChemBase ID: 708228
• Molecular Formular: C14H14Cl2N4O3
• Molecular Mass: 357.19196
• Monoisotopic Mass: 356.04429569
• SMILES: c1(nc(no1)CN1CC(c2cc(c(cc2)Cl)Cl)OCC1)C(=O)N
• Canonical SMILES: NC(=O)c1onc(n1)CN1CCOC(C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C14H14Cl2N4O3/c15-9-2-1-8(5-10(9)16)11-6-20(3-4-22-11)7-12-18-14(13(17)21)23-19-12/h1-2,5,11H,3-4,6-7H2,(H2,17,21)
• InChIKey: QGZLQLNUGRSZMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• IUPAC Traditional name: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide
• Synonyms: 3-{[2-(3,4-dichlorophenyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.143169
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9871552
• LogD (pH = 7.4): 1.9903053
• Log P: 1.9903971
• Molar Refractivity: 86.25 cm^3
• Polarizability: 32.53759 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.9
• LOG S: -3.43
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 4