N-(3-methoxypropyl)-3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide

• ChemBase ID: 584489
• Molecular Formular: C17H19N5O2S
• Molecular Mass: 357.43006
• Monoisotopic Mass: 357.12594587
• SMILES: n1(nnnc1)c1cc(c2scc(c2)C)cc(C(=O)NCCCOC)c1
• Canonical SMILES: COCCCNC(=O)c1cc(cc(c1)c1scc(c1)C)n1cnnn1
• InChI: InChI=1S/C17H19N5O2S/c1-12-6-16(25-10-12)13-7-14(17(23)18-4-3-5-24-2)9-15(8-13)22-11-19-20-21-22/h6-11H,3-5H2,1-2H3,(H,18,23)
• InChIKey: YKVUZPJAUMNVGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methoxypropyl)-3-(4-methylthiophen-2-yl)-5-(1H-1,2,3,4-tetrazol-1-yl)benzamide
• IUPAC Traditional name: N-(3-methoxypropyl)-3-(4-methylthiophen-2-yl)-5-(1,2,3,4-tetrazol-1-yl)benzamide
• Synonyms: N-(3-methoxypropyl)-3-(4-methyl-2-thienyl)-5-(1H-tetrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.089523
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0357652
• LogD (pH = 7.4): 2.0357654
• Log P: 2.0357656
• Molar Refractivity: 99.9442 cm^3
• Polarizability: 37.91264 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.01
• LOG S: -5.17
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 6