N-[(5-chloro-2-ethoxyphenyl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 531131
• Molecular Formular: C17H23ClN2O3S
• Molecular Mass: 370.89412
• Monoisotopic Mass: 370.11179129
• SMILES: N1C(C(=O)N(Cc2c(ccc(c2)Cl)OCC)C)CSC(C1=O)(C)C
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)C1CSC(C(=O)N1)(C)C)C)Cl
• InChI: InChI=1S/C17H23ClN2O3S/c1-5-23-14-7-6-12(18)8-11(14)9-20(4)15(21)13-10-24-17(2,3)16(22)19-13/h6-8,13H,5,9-10H2,1-4H3,(H,19,22)
• InChIKey: LQSUJYRUASUYIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[(5-chloro-2-ethoxyphenyl)methyl]-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-(5-chloro-2-ethoxybenzyl)-N,6,6-trimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.401448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.235281
• LogD (pH = 7.4): 2.2349024
• Log P: 2.2352858
• Molar Refractivity: 97.3589 cm^3
• Polarizability: 37.91095 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -3.42
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5