(2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine

• ChemBase ID: 506450
• Molecular Formular: C17H21N5OS
• Molecular Mass: 343.44654
• Monoisotopic Mass: 343.14668132
• SMILES: c1(nn[nH]n1)c1ccc(CN(Cc2c(ccs2)C)CCOC)cc1
• Canonical SMILES: COCCN(Cc1sccc1C)Cc1ccc(cc1)c1n[nH]nn1
• InChI: InChI=1S/C17H21N5OS/c1-13-7-10-24-16(13)12-22(8-9-23-2)11-14-3-5-15(6-4-14)17-18-20-21-19-17/h3-7,10H,8-9,11-12H2,1-2H3,(H,18,19,20,21)
• InChIKey: KZBFBHIYYMIPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• IUPAC Traditional name: (2-methoxyethyl)[(3-methylthiophen-2-yl)methyl]{[4-(2H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}amine
• Synonyms: (2-methoxyethyl)[(3-methyl-2-thienyl)methyl][4-(2H-tetrazol-5-yl)benzyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.806977
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1714314
• LogD (pH = 7.4): 2.8839166
• Log P: 3.0691175
• Molar Refractivity: 109.5501 cm^3
• Polarizability: 37.081825 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.4
• LOG S: -3.6
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 8