N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide

• ChemBase ID: 653998
• Molecular Formular: C20H23N3O5
• Molecular Mass: 385.41372
• Monoisotopic Mass: 385.16377085
• SMILES: c1(C(=O)N2CC(CNC(=O)c3cc4c(OCO4)cc3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)CNC(=O)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N3O5/c1-2-15-18(22-11-26-15)20(25)23-7-3-4-13(10-23)9-21-19(24)14-5-6-16-17(8-14)28-12-27-16/h5-6,8,11,13H,2-4,7,9-10,12H2,1H3,(H,21,24)
• InChIKey: XNIIZJWAOZXGIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• IUPAC Traditional name: N-{[1-(5-ethyl-1,3-oxazole-4-carbonyl)piperidin-3-yl]methyl}-2H-1,3-benzodioxole-5-carboxamide
• Synonyms: N-({1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]piperidin-3-yl}methyl)-1,3-benzodioxole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.616131
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3306532
• LogD (pH = 7.4): 1.3306534
• Log P: 1.3306534
• Molar Refractivity: 100.9231 cm^3
• Polarizability: 38.06786 Å^3
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.11
• LOG S: -3.41
• Polar Surface Area: 93.9 Å^2
• Rotatable Bonds: 5