N-[3-(4-ethoxyphenyl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 349898
• Molecular Formular: C18H26N2O3S
• Molecular Mass: 350.47564
• Monoisotopic Mass: 350.1664137
• SMILES: N1C(=O)C(SCC1C(=O)NCCCc1ccc(cc1)OCC)(C)C
• Canonical SMILES: CCOc1ccc(cc1)CCCNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C18H26N2O3S/c1-4-23-14-9-7-13(8-10-14)6-5-11-19-16(21)15-12-24-18(2,3)17(22)20-15/h7-10,15H,4-6,11-12H2,1-3H3,(H,19,21)(H,20,22)
• InChIKey: OFZKPEOHEREIPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(4-ethoxyphenyl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[3-(4-ethoxyphenyl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[3-(4-ethoxyphenyl)propyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.172429
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.140794
• LogD (pH = 7.4): 2.14073
• Log P: 2.1407948
• Molar Refractivity: 97.0134 cm^3
• Polarizability: 37.861923 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.5
• LOG S: -3.89
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 7