N-[2-(2-methoxyphenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

• ChemBase ID: 492677
• Molecular Formular: C16H22N2O3S
• Molecular Mass: 322.42248
• Monoisotopic Mass: 322.13511357
• SMILES: N1C(=O)C(SCC1C(=O)NCCc1c(OC)cccc1)(C)C
• Canonical SMILES: COc1ccccc1CCNC(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C16H22N2O3S/c1-16(2)15(20)18-12(10-22-16)14(19)17-9-8-11-6-4-5-7-13(11)21-3/h4-7,12H,8-10H2,1-3H3,(H,17,19)(H,18,20)
• InChIKey: MTLMXGVSSCRHSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-methoxyphenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• IUPAC Traditional name: N-[2-(2-methoxyphenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide
• Synonyms: N-[2-(2-methoxyphenyl)ethyl]-6,6-dimethyl-5-oxothiomorpholine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 1.52
• LOG S: -2.85
• Polar Surface Area: 67.43 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.117331
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3394173
• LogD (pH = 7.4): 1.3393445
• Log P: 1.3394183
• Molar Refractivity: 87.6638 cm^3
• Polarizability: 34.18559 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5