3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide

• ChemBase ID: 853340
• Molecular Formular: C15H19N5O3S2
• Molecular Mass: 381.47306
• Monoisotopic Mass: 381.09293149
• SMILES: c1(n(nnn1)C)SCCNC(=O)CCSc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(CCSc1ccc2c(c1)OCCO2)NCCSc1nnnn1C
• InChI: InChI=1S/C15H19N5O3S2/c1-20-15(17-18-19-20)25-9-5-16-14(21)4-8-24-11-2-3-12-13(10-11)23-7-6-22-12/h2-3,10H,4-9H2,1H3,(H,16,21)
• InChIKey: DLAYPSKGKCRSLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}propanamide
• Synonyms: 3-(2,3-dihydro-1,4-benzodioxin-6-ylthio)-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7725115
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3765155
• LogD (pH = 7.4): 1.3765155
• Log P: 1.3765155
• Molar Refractivity: 111.3274 cm^3
• Polarizability: 37.673855 Å^3
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.08
• LOG S: -3.76
• Polar Surface Area: 91.16 Å^2
• Rotatable Bonds: 8