N-[2-(2,6-dichlorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 670678
• Molecular Formular: C16H13Cl2N5O
• Molecular Mass: 362.21332
• Monoisotopic Mass: 361.04971542
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCc2c(Cl)cccc2Cl)cccc1
• Canonical SMILES: O=C(c1ccccc1c1nnn[nH]1)NCCc1c(Cl)cccc1Cl
• InChI: InChI=1S/C16H13Cl2N5O/c17-13-6-3-7-14(18)12(13)8-9-19-16(24)11-5-2-1-4-10(11)15-20-22-23-21-15/h1-7H,8-9H2,(H,19,24)(H,20,21,22,23)
• InChIKey: VAYNULSHFYCILI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,6-dichlorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[2-(2,6-dichlorophenyl)ethyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-[2-(2,6-dichlorophenyl)ethyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1342397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.360495
• LogD (pH = 7.4): 1.9468946
• Log P: 3.549346
• Molar Refractivity: 106.3725 cm^3
• Polarizability: 35.564762 Å^3
• Polar Surface Area: 83.56 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: 2.95
• LOG S: -4.36
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 5