N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-hydroxy-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 784473
• Molecular Formular: C16H18N6O2S
• Molecular Mass: 358.41812
• Monoisotopic Mass: 358.12119485
• SMILES: c1(nc(sc1C)C)C(N(C(=O)c1c(cc(n2nnnc2)cc1)O)C)C
• Canonical SMILES: Cc1sc(c(n1)C(N(C(=O)c1ccc(cc1O)n1cnnn1)C)C)C
• InChI: InChI=1S/C16H18N6O2S/c1-9(15-10(2)25-11(3)18-15)21(4)16(24)13-6-5-12(7-14(13)23)22-8-17-19-20-22/h5-9,23H,1-4H3
• InChIKey: MEEZWEVQVFOFPY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-hydroxy-N-methyl-4-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-[1-(dimethyl-1,3-thiazol-4-yl)ethyl]-2-hydroxy-N-methyl-4-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-2-hydroxy-N-methyl-4-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.995681
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.4528668
• LogD (pH = 7.4): 2.3601015
• Log P: 2.4575248
• Molar Refractivity: 97.1353 cm^3
• Polarizability: 35.578358 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.78
• LOG S: -1.9
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 4