N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methylbenzamide

• ChemBase ID: 377652
• Molecular Formular: C22H26N2O4
• Molecular Mass: 382.45284
• Monoisotopic Mass: 382.18925732
• SMILES: C(=O)(c1cocc1)N1CCC2(OC(CNC(=O)c3c(C)cccc3)CC2)CC1
• Canonical SMILES: O=C(c1ccoc1)N1CCC2(CC1)CCC(O2)CNC(=O)c1ccccc1C
• InChI: InChI=1S/C22H26N2O4/c1-16-4-2-3-5-19(16)20(25)23-14-18-6-8-22(28-18)9-11-24(12-10-22)21(26)17-7-13-27-15-17/h2-5,7,13,15,18H,6,8-12,14H2,1H3,(H,23,25)
• InChIKey: LANRJFPBEHYRBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methylbenzamide
• IUPAC Traditional name: N-{[8-(furan-3-carbonyl)-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl}-2-methylbenzamide
• Synonyms: N-{[8-(3-furoyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-2-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.298661
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1514614
• LogD (pH = 7.4): 2.1514618
• Log P: 2.1514618
• Molar Refractivity: 106.1248 cm^3
• Polarizability: 40.05456 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.61
• LOG S: -5.76
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 4