3-({2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}(methyl)amino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 669913
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S1(=O)(=O)CC(N(CCc2n(ncn2)Cc2cc3c(OCO3)cc2)C)CC1
• Canonical SMILES: CN(C1CCS(=O)(=O)C1)CCc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H22N4O4S/c1-20(14-5-7-26(22,23)10-14)6-4-17-18-11-19-21(17)9-13-2-3-15-16(8-13)25-12-24-15/h2-3,8,11,14H,4-7,9-10,12H2,1H3
• InChIKey: ZTVXUQXVMNTDFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-({2-[2-(2H-1,3-benzodioxol-5-ylmethyl)-1,2,4-triazol-3-yl]ethyl}(methyl)amino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-{2-[1-(1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-N-methyltetrahydrothiophen-3-amine 1,1-dioxide

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): -0.9299894
• LogD (pH = 7.4): 0.04444104
• Log P: 0.09395239
• Molar Refractivity: 107.6351 cm^3
• Polarizability: 37.924576 Å^3
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.07
• LOG S: -1.01
• Polar Surface Area: 86.55 Å^2
• Rotatable Bonds: 6