N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 664883
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: C(=O)(N(Cc1c(ccs1)C)C(CC)C)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCC(N(C(=O)c1ccccc1c1nnn[nH]1)Cc1sccc1C)C
• InChI: InChI=1S/C18H21N5OS/c1-4-13(3)23(11-16-12(2)9-10-25-16)18(24)15-8-6-5-7-14(15)17-19-21-22-20-17/h5-10,13H,4,11H2,1-3H3,(H,19,20,21,22)
• InChIKey: TYBXGJHWUYCMOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(butan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC Traditional name: N-[(3-methylthiophen-2-yl)methyl]-N-(sec-butyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• Synonyms: N-(sec-butyl)-N-[(3-methyl-2-thienyl)methyl]-2-(1H-tetrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.133047
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8089175
• LogD (pH = 7.4): 2.396003
• Log P: 3.9984796
• Molar Refractivity: 112.5271 cm^3
• Polarizability: 37.71615 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.11
• LOG S: -4.45
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 6