N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-hydroxy-3-methylbutyl)benzamide

• ChemBase ID: 557702
• Molecular Formular: C21H31NO4
• Molecular Mass: 361.47514
• Monoisotopic Mass: 361.22530848
• SMILES: C(=O)(NC1CC2(OCC1)CCOCC2)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C21H31NO4/c1-20(2,24)8-6-16-4-3-5-17(14-16)19(23)22-18-7-11-26-21(15-18)9-12-25-13-10-21/h3-5,14,18,24H,6-13,15H2,1-2H3,(H,22,23)
• InChIKey: BXHQTZWZOURHIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-hydroxy-3-methylbutyl)benzamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-3-(3-hydroxy-3-methylbutyl)benzamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.945731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5567346
• LogD (pH = 7.4): 1.5567349
• Log P: 1.5567349
• Molar Refractivity: 102.1026 cm^3
• Polarizability: 39.416096 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.31
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5