N'-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-(2-methylpropyl)ethanediamide

• ChemBase ID: 361517
• Molecular Formular: C14H18N6O3
• Molecular Mass: 318.33112
• Monoisotopic Mass: 318.14403847
• SMILES: n1(nnnc1)c1c(NC(=O)C(=O)NCC(C)C)cc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)NC(=O)C(=O)NCC(C)C)n1cnnn1
• InChI: InChI=1S/C14H18N6O3/c1-9(2)7-15-13(21)14(22)17-11-6-10(23-3)4-5-12(11)20-8-16-18-19-20/h4-6,8-9H,7H2,1-3H3,(H,15,21)(H,17,22)
• InChIKey: BEMUUPINRJRVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[5-methoxy-2-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-(2-methylpropyl)ethanediamide
• IUPAC Traditional name: N'-[5-methoxy-2-(1,2,3,4-tetrazol-1-yl)phenyl]-N-(2-methylpropyl)ethanediamide
• Synonyms: N-isobutyl-N'-[5-methoxy-2-(1H-tetrazol-1-yl)phenyl]ethanediamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.466102
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.71133554
• LogD (pH = 7.4): 0.7109862
• Log P: 0.71134
• Molar Refractivity: 86.5771 cm^3
• Polarizability: 31.697609 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.63
• LOG S: -2.06
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6