2-{4-[4-(methylsulfanyl)benzoyl]morpholin-3-yl}-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]acetamide

• ChemBase ID: 399226
• Molecular Formular: C18H23N5O3S
• Molecular Mass: 389.47192
• Monoisotopic Mass: 389.15216062
• SMILES: N1(C(=O)c2ccc(SC)cc2)C(CC(=O)NCCn2cnnc2)COCC1
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCOCC1CC(=O)NCCn1cnnc1
• InChI: InChI=1S/C18H23N5O3S/c1-27-16-4-2-14(3-5-16)18(25)23-8-9-26-11-15(23)10-17(24)19-6-7-22-12-20-21-13-22/h2-5,12-13,15H,6-11H2,1H3,(H,19,24)
• InChIKey: ZVUKZXHIFIXNLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(methylsulfanyl)benzoyl]morpholin-3-yl}-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{4-[4-(methylsulfanyl)benzoyl]morpholin-3-yl}-N-[2-(1,2,4-triazol-4-yl)ethyl]acetamide
• Synonyms: 2-{4-[4-(methylthio)benzoyl]-3-morpholinyl}-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.022454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.18134542
• LogD (pH = 7.4): -0.18107669
• Log P: -0.18107325
• Molar Refractivity: 106.093 cm^3
• Polarizability: 39.53321 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.11
• LOG S: -2.4
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7