5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

• ChemBase ID: 713067
• Molecular Formular: C19H20N4O4
• Molecular Mass: 368.3865
• Monoisotopic Mass: 368.14845514
• SMILES: c1(nc(on1)CN1CC(c2cc3c(cc(cc3)OC)cc2)OCC1)C(=O)N
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)C1OCCN(C1)Cc1onc(n1)C(=O)N
• InChI: InChI=1S/C19H20N4O4/c1-25-15-5-4-12-8-14(3-2-13(12)9-15)16-10-23(6-7-26-16)11-17-21-19(18(20)24)22-27-17/h2-5,8-9,16H,6-7,10-11H2,1H3,(H2,20,24)
• InChIKey: SRGIMXXJTHRHOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• IUPAC Traditional name: 5-{[2-(6-methoxynaphthalen-2-yl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide
• Synonyms: 5-{[2-(6-methoxy-2-naphthyl)morpholin-4-yl]methyl}-1,2,4-oxadiazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.183398
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5520972
• LogD (pH = 7.4): 1.6651523
• Log P: 1.6668067
• Molar Refractivity: 99.5538 cm^3
• Polarizability: 38.59669 Å^3
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.98
• LOG S: -3.58
• Polar Surface Area: 103.71 Å^2
• Rotatable Bonds: 5