N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-(morpholin-3-yl)acetamide

• ChemBase ID: 754392
• Molecular Formular: C15H21ClN2O2S
• Molecular Mass: 328.85744
• Monoisotopic Mass: 328.1012266
• SMILES: C(=O)(CC1NCCOC1)NCCSCc1cc(Cl)ccc1
• Canonical SMILES: O=C(CC1COCCN1)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C15H21ClN2O2S/c16-13-3-1-2-12(8-13)11-21-7-5-18-15(19)9-14-10-20-6-4-17-14/h1-3,8,14,17H,4-7,9-11H2,(H,18,19)
• InChIKey: STHWJYROYAFBRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-(morpholin-3-yl)acetamide
• IUPAC Traditional name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-(morpholin-3-yl)acetamide
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-2-morpholin-3-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.035375
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49171388
• LogD (pH = 7.4): 1.2248538
• Log P: 1.7972265
• Molar Refractivity: 87.5335 cm^3
• Polarizability: 34.535904 Å^3
• Polar Surface Area: 50.36 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: 0.6
• LOG S: -2.11
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 7