N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4,6,8-trimethylquinolin-2-yl)sulfanyl]acetamide

• ChemBase ID: 14556
• Molecular Formular: C22H22N2O3S
• Molecular Mass: 394.48668
• Monoisotopic Mass: 394.13511357
• SMILES: c12c(c(cc(n1)SCC(=O)Nc1cc3c(cc1)OCCO3)C)cc(cc2C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCCO2)CSc1cc(C)c2c(n1)c(C)cc(c2)C
• InChI: InChI=1S/C22H22N2O3S/c1-13-8-15(3)22-17(9-13)14(2)10-21(24-22)28-12-20(25)23-16-4-5-18-19(11-16)27-7-6-26-18/h4-5,8-11H,6-7,12H2,1-3H3,(H,23,25)
• InChIKey: JUHGRWALULCZTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4,6,8-trimethylquinolin-2-yl)sulfanyl]acetamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4,6,8-trimethylquinolin-2-yl)sulfanyl]acetamide
• Synonyms: N-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-2-(4,6,8-trimethyl-quinolin-2-ylsulfanyl)-acetamide

Database IDs

• MDL Number: MFCD03050597
• PubChem SID: 160977863
• PubChem CID: 1133953

CALCULATED PROPERTIES

• Acid pKa: 13.727546
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.0018764
• LogD (pH = 7.4): 5.0078464
• Log P: 5.007923
• Molar Refractivity: 113.6422 cm^3
• Polarizability: 44.076366 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false