N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-[4-(propan-2-yl)morpholin-2-yl]acetamide

• ChemBase ID: 539724
• Molecular Formular: C18H27ClN2O2S
• Molecular Mass: 370.93718
• Monoisotopic Mass: 370.14817679
• SMILES: N1(CC(CC(=O)NCCSCc2cc(Cl)ccc2)OCC1)C(C)C
• Canonical SMILES: O=C(CC1OCCN(C1)C(C)C)NCCSCc1cccc(c1)Cl
• InChI: InChI=1S/C18H27ClN2O2S/c1-14(2)21-7-8-23-17(12-21)11-18(22)20-6-9-24-13-15-4-3-5-16(19)10-15/h3-5,10,14,17H,6-9,11-13H2,1-2H3,(H,20,22)
• InChIKey: UAOPEVWJYZCTDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-[4-(propan-2-yl)morpholin-2-yl]acetamide
• IUPAC Traditional name: N-(2-{[(3-chlorophenyl)methyl]sulfanyl}ethyl)-2-(4-isopropylmorpholin-2-yl)acetamide
• Synonyms: N-{2-[(3-chlorobenzyl)thio]ethyl}-2-(4-isopropylmorpholin-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.196094
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8804582
• LogD (pH = 7.4): 2.5499387
• Log P: 2.9536576
• Molar Refractivity: 101.9956 cm^3
• Polarizability: 40.051212 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.23
• LOG S: -3.81
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8