2-[4-(methylsulfanyl)phenyl]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide

• ChemBase ID: 501627
• Molecular Formular: C20H25N3O2S
• Molecular Mass: 371.4964
• Monoisotopic Mass: 371.16674806
• SMILES: N1(C(CNC(=O)Cc2ccc(SC)cc2)c2ccncc2)CCOCC1
• Canonical SMILES: CSc1ccc(cc1)CC(=O)NCC(c1ccncc1)N1CCOCC1
• InChI: InChI=1S/C20H25N3O2S/c1-26-18-4-2-16(3-5-18)14-20(24)22-15-19(17-6-8-21-9-7-17)23-10-12-25-13-11-23/h2-9,19H,10-15H2,1H3,(H,22,24)
• InChIKey: FKUWLQZJRNWMFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenyl]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-[4-(methylsulfanyl)phenyl]-N-[2-(morpholin-4-yl)-2-(pyridin-4-yl)ethyl]acetamide
• Synonyms: 2-[4-(methylthio)phenyl]-N-(2-morpholin-4-yl-2-pyridin-4-ylethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.383005
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5756
• LogD (pH = 7.4): 2.0129485
• Log P: 2.0226564
• Molar Refractivity: 106.0629 cm^3
• Polarizability: 41.332104 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.63
• LOG S: -1.15
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 7