2-{4-[(5-acetylthiophen-3-yl)methyl]morpholin-3-yl}-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

• ChemBase ID: 751188
• Molecular Formular: C18H25N5O3S
• Molecular Mass: 391.4878
• Monoisotopic Mass: 391.16781069
• SMILES: n1c(n(nc1)C)CCNC(=O)CC1N(Cc2cc(sc2)C(=O)C)CCOC1
• Canonical SMILES: O=C(CC1COCCN1Cc1csc(c1)C(=O)C)NCCc1ncnn1C
• InChI: InChI=1S/C18H25N5O3S/c1-13(24)16-7-14(11-27-16)9-23-5-6-26-10-15(23)8-18(25)19-4-3-17-20-12-21-22(17)2/h7,11-12,15H,3-6,8-10H2,1-2H3,(H,19,25)
• InChIKey: ZVTHQIAZRCLPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(5-acetylthiophen-3-yl)methyl]morpholin-3-yl}-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide
• IUPAC Traditional name: 2-{4-[(5-acetylthiophen-3-yl)methyl]morpholin-3-yl}-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]acetamide
• Synonyms: 2-{4-[(5-acetyl-3-thienyl)methyl]-3-morpholinyl}-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.633426
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.22128206
• LogD (pH = 7.4): 0.12728687
• Log P: 0.13416031
• Molar Refractivity: 114.8575 cm^3
• Polarizability: 39.359173 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.33
• LOG S: -2.23
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8