2-(morpholin-3-yl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)acetamide

• ChemBase ID: 421358
• Molecular Formular: C19H23N3O2S
• Molecular Mass: 357.46982
• Monoisotopic Mass: 357.15109799
• SMILES: C(=O)(CC1NCCOC1)Nc1ccc(SCCc2ncccc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)SCCc1ccccn1)CC1NCCOC1
• InChI: InChI=1S/C19H23N3O2S/c23-19(13-17-14-24-11-10-21-17)22-16-4-6-18(7-5-16)25-12-8-15-3-1-2-9-20-15/h1-7,9,17,21H,8,10-14H2,(H,22,23)
• InChIKey: WDLMYZWPGNEYTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-3-yl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)acetamide
• IUPAC Traditional name: 2-(morpholin-3-yl)-N-(4-{[2-(pyridin-2-yl)ethyl]sulfanyl}phenyl)acetamide
• Synonyms: 2-(3-morpholinyl)-N-(4-{[2-(2-pyridinyl)ethyl]thio}phenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.139408
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.41127017
• LogD (pH = 7.4): 1.5705816
• Log P: 2.1474106
• Molar Refractivity: 101.9404 cm^3
• Polarizability: 39.407597 Å^3
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.53
• LOG S: -1.81
• Polar Surface Area: 63.25 Å^2
• Rotatable Bonds: 7