3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide

• ChemBase ID: 785355
• Molecular Formular: C20H20N4O3S
• Molecular Mass: 396.4628
• Monoisotopic Mass: 396.12561152
• SMILES: n1c([nH]nc1)SCCNC(=O)CC(c1cc2c(OCO2)cc1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccc2c(c1)OCO2)c1ccccc1)NCCSc1[nH]ncn1
• InChI: InChI=1S/C20H20N4O3S/c25-19(21-8-9-28-20-22-12-23-24-20)11-16(14-4-2-1-3-5-14)15-6-7-17-18(10-15)27-13-26-17/h1-7,10,12,16H,8-9,11,13H2,(H,21,25)(H,22,23,24)
• InChIKey: CMHVBEUCCGHYEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
• IUPAC Traditional name: 3-(2H-1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(2H-1,2,4-triazol-3-ylsulfanyl)ethyl]propanamide
• Synonyms: 3-(1,3-benzodioxol-5-yl)-3-phenyl-N-[2-(1H-1,2,4-triazol-5-ylthio)ethyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.407513
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.983297
• LogD (pH = 7.4): 2.7015421
• Log P: 2.9885197
• Molar Refractivity: 108.4819 cm^3
• Polarizability: 41.401993 Å^3
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.87
• LOG S: -4.54
• Polar Surface Area: 89.13 Å^2
• Rotatable Bonds: 8