N-{2-[methyl(phenyl)amino]ethyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 716359
• Molecular Formular: C17H18N6O
• Molecular Mass: 322.36442
• Monoisotopic Mass: 322.15420923
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCN(c2ccccc2)C)cccc1
• Canonical SMILES: CN(c1ccccc1)CCNC(=O)c1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C17H18N6O/c1-23(13-7-3-2-4-8-13)12-11-18-17(24)15-10-6-5-9-14(15)16-19-21-22-20-16/h2-10H,11-12H2,1H3,(H,18,24)(H,19,20,21,22)
• InChIKey: UNKFGAUDEKYPNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[methyl(phenyl)amino]ethyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-{2-[methyl(phenyl)amino]ethyl}-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-{2-[methyl(phenyl)amino]ethyl}-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.287948
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0427743
• LogD (pH = 7.4): 0.63544035
• Log P: 1.5181587
• Molar Refractivity: 105.9129 cm^3
• Polarizability: 34.76056 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.84
• LOG S: -3.12
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 6