2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide

• ChemBase ID: 839016
• Molecular Formular: C14H17N5O3S
• Molecular Mass: 335.38148
• Monoisotopic Mass: 335.10521043
• SMILES: n1c(n[nH]c1SCC(=O)N(CC1Oc2c(OC1)cccc2)C)N
• Canonical SMILES: O=C(N(CC1COc2c(O1)cccc2)C)CSc1[nH]nc(n1)N
• InChI: InChI=1S/C14H17N5O3S/c1-19(12(20)8-23-14-16-13(15)17-18-14)6-9-7-21-10-4-2-3-5-11(10)22-9/h2-5,9H,6-8H2,1H3,(H3,15,16,17,18)
• InChIKey: JOFZFRNCAXBCNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-amino-1H-1,2,4-triazol-5-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide
• IUPAC Traditional name: 2-[(5-amino-2H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide
• Synonyms: 2-[(3-amino-1H-1,2,4-triazol-5-yl)thio]-N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.448839
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9348858
• LogD (pH = 7.4): 0.9348785
• Log P: 0.9349168
• Molar Refractivity: 88.3625 cm^3
• Polarizability: 33.01581 Å^3
• Polar Surface Area: 106.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.8
• LOG S: -2.33
• Polar Surface Area: 106.36 Å^2
• Rotatable Bonds: 5