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

• ChemBase ID: 416856
• Molecular Formular: C20H26N6OS
• Molecular Mass: 398.52504
• Monoisotopic Mass: 398.18888048
• SMILES: n1(nnnc1)c1cc(C(=O)N(CCN(CC)CC)C)cc(c2sc(cc2)C)c1
• Canonical SMILES: CCN(CCN(C(=O)c1cc(cc(c1)c1ccc(s1)C)n1cnnn1)C)CC
• InChI: InChI=1S/C20H26N6OS/c1-5-25(6-2)10-9-24(4)20(27)17-11-16(19-8-7-15(3)28-19)12-18(13-17)26-14-21-22-23-26/h7-8,11-14H,5-6,9-10H2,1-4H3
• InChIKey: NIXLGFORQBWDTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.09627788
• LogD (pH = 7.4): 1.4909793
• Log P: 3.1111572
• Molar Refractivity: 116.4634 cm^3
• Polarizability: 44.26992 Å^3
• Polar Surface Area: 67.15 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 0
• Log P: 3.74
• LOG S: -3.78
• Polar Surface Area: 67.15 Å^2