N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[2-(butan-2-yl)phenoxy]acetamide

• ChemBase ID: 442943
• Molecular Formular: C16H22N4O2S
• Molecular Mass: 334.43648
• Monoisotopic Mass: 334.14634696
• SMILES: s1c(nnc1CCNC(=O)COc1c(C(CC)C)cccc1)N
• Canonical SMILES: CCC(c1ccccc1OCC(=O)NCCc1nnc(s1)N)C
• InChI: InChI=1S/C16H22N4O2S/c1-3-11(2)12-6-4-5-7-13(12)22-10-14(21)18-9-8-15-19-20-16(17)23-15/h4-7,11H,3,8-10H2,1-2H3,(H2,17,20)(H,18,21)
• InChIKey: ORPPOUVRLGFTMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[2-(butan-2-yl)phenoxy]acetamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-[2-(sec-butyl)phenoxy]acetamide
• Synonyms: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-2-(2-sec-butylphenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.061254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0648878
• LogD (pH = 7.4): 2.0648913
• Log P: 2.0648916
• Molar Refractivity: 92.2604 cm^3
• Polarizability: 34.539818 Å^3
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.11
• Polar Surface Area: 90.13 Å^2
• Rotatable Bonds: 8