2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[2-(methylsulfanyl)phenyl]acetamide

• ChemBase ID: 429661
• Molecular Formular: C27H30N2O4S
• Molecular Mass: 478.6031
• Monoisotopic Mass: 478.19262845
• SMILES: c1(cc(c2cc3c(OCO3)cc2)ccc1OCC(=O)Nc1c(SC)cccc1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(ccc1OCC(=O)Nc1ccccc1SC)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C27H30N2O4S/c1-4-29(5-2)16-21-14-19(20-11-13-24-25(15-20)33-18-32-24)10-12-23(21)31-17-27(30)28-22-8-6-7-9-26(22)34-3/h6-15H,4-5,16-18H2,1-3H3,(H,28,30)
• InChIKey: PJZPCZMFIQQWBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[2-(methylsulfanyl)phenyl]acetamide
• IUPAC Traditional name: 2-[4-(2H-1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy]-N-[2-(methylsulfanyl)phenyl]acetamide
• Synonyms: 2-{4-(1,3-benzodioxol-5-yl)-2-[(diethylamino)methyl]phenoxy}-N-[2-(methylthio)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.072475
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.2209008
• LogD (pH = 7.4): 3.9101417
• Log P: 5.2815485
• Molar Refractivity: 138.585 cm^3
• Polarizability: 54.51641 Å^3
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 5.39
• LOG S: -4.07
• Polar Surface Area: 60.03 Å^2
• Rotatable Bonds: 6