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

• ChemBase ID: 690108
• Molecular Formular: C17H21N5O4
• Molecular Mass: 359.37974
• Monoisotopic Mass: 359.15935418
• SMILES: n1(nnnc1)c1cc(c(C(=O)NC2CC3(OCC2)CCOCC3)cc1)O
• Canonical SMILES: O=C(c1ccc(cc1O)n1cnnn1)NC1CCOC2(C1)CCOCC2
• InChI: InChI=1S/C17H21N5O4/c23-15-9-13(22-11-18-20-21-22)1-2-14(15)16(24)19-12-3-6-26-17(10-12)4-7-25-8-5-17/h1-2,9,11-12,23H,3-8,10H2,(H,19,24)
• InChIKey: ZMNCMQLPFVMOPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.015505
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.27624848
• LogD (pH = 7.4): 0.184083
• Log P: 0.2775621
• Molar Refractivity: 95.7895 cm^3
• Polarizability: 35.683105 Å^3
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.58
• LOG S: -1.74
• Polar Surface Area: 111.39 Å^2
• Rotatable Bonds: 3