N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 763322
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: C(=O)(N([C@H]1[C@H](O)CCCC1)CC)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCN(C(=O)c1ccccc1c1nnn[nH]1)[C@@H]1CCCC[C@H]1O
• InChI: InChI=1S/C16H21N5O2/c1-2-21(13-9-5-6-10-14(13)22)16(23)12-8-4-3-7-11(12)15-17-19-20-18-15/h3-4,7-8,13-14,22H,2,5-6,9-10H2,1H3,(H,17,18,19,20)/t13-,14-/m1/s1
• InChIKey: GZGRZHCACBLVHW-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-ethyl-N-[(1R,2R)-2-hydroxycyclohexyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-ethyl-N-[(1R*,2R*)-2-hydroxycyclohexyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1331453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.44346938
• LogD (pH = 7.4): 0.030498749
• Log P: 1.6329732
• Molar Refractivity: 99.4163 cm^3
• Polarizability: 33.14082 Å^3
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.33
• LOG S: -3.09
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4