2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide

• ChemBase ID: 828590
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(nnn1)N)CC(=O)N(Cc1c(OC)cccc1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1CN(C(=O)Cn1nnnc1N)Cc1cccc(c1)C
• InChI: InChI=1S/C19H22N6O2/c1-14-6-5-7-15(10-14)11-24(12-16-8-3-4-9-17(16)27-2)18(26)13-25-19(20)21-22-23-25/h3-10H,11-13H2,1-2H3,(H2,20,21,23)
• InChIKey: UWKYDFIHGBMXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide
• IUPAC Traditional name: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-N-[(2-methoxyphenyl)methyl]-N-[(3-methylphenyl)methyl]acetamide
• Synonyms: 2-(5-amino-1H-tetrazol-1-yl)-N-(2-methoxybenzyl)-N-(3-methylbenzyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.289196
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1311243
• LogD (pH = 7.4): 2.131125
• Log P: 2.131125
• Molar Refractivity: 116.1381 cm^3
• Polarizability: 38.577324 Å^3
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.58
• LOG S: -4.08
• Polar Surface Area: 99.16 Å^2
• Rotatable Bonds: 7