2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]acetamide

• ChemBase ID: 358287
• Molecular Formular: C20H27N5O4S
• Molecular Mass: 433.52448
• Monoisotopic Mass: 433.17837537
• SMILES: n1(c(nnc1CCNC(=O)Cc1cc2c(OCO2)cc1)SCCN1CCOCC1)C
• Canonical SMILES: O=C(Cc1ccc2c(c1)OCO2)NCCc1nnc(n1C)SCCN1CCOCC1
• InChI: InChI=1S/C20H27N5O4S/c1-24-18(22-23-20(24)30-11-8-25-6-9-27-10-7-25)4-5-21-19(26)13-15-2-3-16-17(12-15)29-14-28-16/h2-3,12H,4-11,13-14H2,1H3,(H,21,26)
• InChIKey: FPGPLCKKTYCKLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-4H-1,2,4-triazol-3-yl)ethyl]acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-{[2-(morpholin-4-yl)ethyl]sulfanyl}-1,2,4-triazol-3-yl)ethyl]acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-[2-(4-methyl-5-{[2-(4-morpholinyl)ethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.859025
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.06560733
• LogD (pH = 7.4): 0.65876436
• Log P: 0.6832935
• Molar Refractivity: 116.0871 cm^3
• Polarizability: 44.320267 Å^3
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: -0.72
• LOG S: -2.94
• Polar Surface Area: 90.74 Å^2
• Rotatable Bonds: 9