N-(2H-1,3-benzodioxol-5-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

• ChemBase ID: 838216
• Molecular Formular: C17H20N4O6
• Molecular Mass: 376.3639
• Monoisotopic Mass: 376.13828438
• SMILES: n1c(onc1COC)CC1CN(C(=O)Nc2cc3c(OCO3)cc2)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)Nc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H20N4O6/c1-23-9-15-19-16(27-20-15)7-12-8-21(4-5-24-12)17(22)18-11-2-3-13-14(6-11)26-10-25-13/h2-3,6,12H,4-5,7-10H2,1H3,(H,18,22)
• InChIKey: LPWRZZVWQFHRBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide
• Synonyms: N-1,3-benzodioxol-5-yl-2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4556
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): 1.1450858
• LogD (pH = 7.4): 1.1450855
• Log P: 1.1450858
• Molar Refractivity: 94.2356 cm^3
• Polarizability: 35.40741 Å^3
• Polar Surface Area: 108.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.16
• LOG S: -3.39
• Polar Surface Area: 108.18 Å^2
• Rotatable Bonds: 5