N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide

• ChemBase ID: 781657
• Molecular Formular: C18H26N8O
• Molecular Mass: 370.45204
• Monoisotopic Mass: 370.22295749
• SMILES: n1(c(nnn1)CN(C(C)C)C)CC(=O)N(CCc1nc2c([nH]1)cccc2)C
• Canonical SMILES: CN(C(C)C)Cc1nnnn1CC(=O)N(CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C18H26N8O/c1-13(2)25(4)11-17-21-22-23-26(17)12-18(27)24(3)10-9-16-19-14-7-5-6-8-15(14)20-16/h5-8,13H,9-12H2,1-4H3,(H,19,20)
• InChIKey: XTWYORIYRIDMLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-methyl-2-(5-{[methyl(propan-2-yl)amino]methyl}-1H-1,2,3,4-tetrazol-1-yl)acetamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1,2,3,4-tetrazol-1-yl)-N-methylacetamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(5-{[isopropyl(methyl)amino]methyl}-1H-tetrazol-1-yl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805591
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.7016598
• LogD (pH = 7.4): 0.52276254
• Log P: 0.57996124
• Molar Refractivity: 115.8214 cm^3
• Polarizability: 40.44944 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.91
• LOG S: -2.23
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 7