2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide

• ChemBase ID: 840810
• Molecular Formular: C18H20N6O
• Molecular Mass: 336.391
• Monoisotopic Mass: 336.16985929
• SMILES: c1(nnn[nH]1)c1c(NC(=O)C(c2cc(ccc2)C)N(C)C)cccc1
• Canonical SMILES: Cc1cccc(c1)C(C(=O)Nc1ccccc1c1[nH]nnn1)N(C)C
• InChI: InChI=1S/C18H20N6O/c1-12-7-6-8-13(11-12)16(24(2)3)18(25)19-15-10-5-4-9-14(15)17-20-22-23-21-17/h4-11,16H,1-3H3,(H,19,25)(H,20,21,22,23)
• InChIKey: HGNHLNJRNDAPBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• IUPAC Traditional name: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]acetamide
• Synonyms: 2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(1H-tetrazol-5-yl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.139206
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8544119
• LogD (pH = 7.4): 1.1181477
• Log P: 0.88892794
• Molar Refractivity: 111.1113 cm^3
• Polarizability: 37.109703 Å^3
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.11
• LOG S: -2.6
• Polar Surface Area: 86.8 Å^2
• Rotatable Bonds: 5