N-[(3-hydroxyphenyl)methyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 667944
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c1(nnn[nH]1)c1c(C(=O)N(Cc2cc(O)ccc2)C)cccc1
• Canonical SMILES: Oc1cccc(c1)CN(C(=O)c1ccccc1c1[nH]nnn1)C
• InChI: InChI=1S/C16H15N5O2/c1-21(10-11-5-4-6-12(22)9-11)16(23)14-8-3-2-7-13(14)15-17-19-20-18-15/h2-9,22H,10H2,1H3,(H,17,18,19,20)
• InChIKey: PXTAMHYHRPBXSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-hydroxyphenyl)methyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(3-hydroxyphenyl)methyl]-N-methyl-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(3-hydroxybenzyl)-N-methyl-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133267
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7832239
• LogD (pH = 7.4): 0.36608058
• Log P: 1.9727061
• Molar Refractivity: 98.8855 cm^3
• Polarizability: 32.386524 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: 0.35
• LOG S: -2.48
• Polar Surface Area: 95.0 Å^2
• Rotatable Bonds: 4