N'-(2-ethoxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanediamide

• ChemBase ID: 515675
• Molecular Formular: C15H20N6O3S
• Molecular Mass: 364.4227
• Monoisotopic Mass: 364.13175953
• SMILES: c1(n(nnn1)C)SCCNC(=O)CC(=O)Nc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1NC(=O)CC(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C15H20N6O3S/c1-3-24-12-7-5-4-6-11(12)17-14(23)10-13(22)16-8-9-25-15-18-19-20-21(15)2/h4-7H,3,8-10H2,1-2H3,(H,16,22)(H,17,23)
• InChIKey: WRBNTRIHBHTWEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(2-ethoxyphenyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanediamide
• IUPAC Traditional name: N'-(2-ethoxyphenyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanediamide
• Synonyms: N-(2-ethoxyphenyl)-N'-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}malonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1641865
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.95302314
• LogD (pH = 7.4): 0.9530161
• Log P: 0.95302325
• Molar Refractivity: 109.1968 cm^3
• Polarizability: 35.890705 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.74
• LOG S: -2.49
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 9