N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide

• ChemBase ID: 772671
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: C(=O)(c1c(c2nc[nH]n2)cccc1)NC1CC2(OCC1)CCOCC2
• Canonical SMILES: O=C(c1ccccc1c1n[nH]cn1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C18H22N4O3/c23-17(15-4-2-1-3-14(15)16-19-12-20-22-16)21-13-5-8-25-18(11-13)6-9-24-10-7-18/h1-4,12-13H,5-11H2,(H,21,23)(H,19,20,22)
• InChIKey: SOYNHNPMCDVGON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• IUPAC Traditional name: N-{1,9-dioxaspiro[5.5]undecan-4-yl}-2-(1H-1,2,4-triazol-3-yl)benzamide
• Synonyms: N-1,9-dioxaspiro[5.5]undec-4-yl-2-(1H-1,2,4-triazol-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.829243
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6096836
• LogD (pH = 7.4): 0.5943499
• Log P: 0.60992146
• Molar Refractivity: 105.1463 cm^3
• Polarizability: 35.88526 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.31
• LOG S: -2.74
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 3