N-methyl-3-(2-methylphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide

• ChemBase ID: 474960
• Molecular Formular: C20H18N6OS
• Molecular Mass: 390.46152
• Monoisotopic Mass: 390.12628023
• SMILES: n1(nnnc1)c1cc(C(=O)N(Cc2nccs2)C)cc(c1)c1c(C)cccc1
• Canonical SMILES: O=C(c1cc(cc(c1)c1ccccc1C)n1cnnn1)N(Cc1nccs1)C
• InChI: InChI=1S/C20H18N6OS/c1-14-5-3-4-6-18(14)15-9-16(11-17(10-15)26-13-22-23-24-26)20(27)25(2)12-19-21-7-8-28-19/h3-11,13H,12H2,1-2H3
• InChIKey: HPJSSCXQMQMQME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-(2-methylphenyl)-5-(1H-1,2,3,4-tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• IUPAC Traditional name: N-methyl-3-(2-methylphenyl)-5-(1,2,3,4-tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)benzamide
• Synonyms: N,2'-dimethyl-5-(1H-tetrazol-1-yl)-N-(1,3-thiazol-2-ylmethyl)-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.925548
• LogD (pH = 7.4): 2.9257393
• Log P: 2.9257417
• Molar Refractivity: 111.1901 cm^3
• Polarizability: 42.246864 Å^3
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.38
• LOG S: -4.54
• Polar Surface Area: 76.8 Å^2
• Rotatable Bonds: 5