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

• ChemBase ID: 622361
• Molecular Formular: C16H21ClN2O3S
• Molecular Mass: 356.86754
• Monoisotopic Mass: 356.09614122
• SMILES: N1C(=O)C(SCC1C(=O)NCCOc1c(Cl)cccc1C)(C)C
• Canonical SMILES: O=C(C1CSC(C(=O)N1)(C)C)NCCOc1c(C)cccc1Cl
• InChI: InChI=1S/C16H21ClN2O3S/c1-10-5-4-6-11(17)13(10)22-8-7-18-14(20)12-9-23-16(2,3)15(21)19-12/h4-6,12H,7-9H2,1-3H3,(H,18,20)(H,19,21)
• InChIKey: DNPZKARVSUOLJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.3551855
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2454655
• LogD (pH = 7.4): 2.2450445
• Log P: 2.2454708
• Molar Refractivity: 92.2312 cm^3
• Polarizability: 36.03391 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.36
• LOG S: -3.82
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 5